0M4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C22 | C23 | sing | 1.59Å | 1.52Å | |
C22 | C20 | sing | 1.54Å | 1.53Å | |
C23 | C21 | sing | 1.55Å | 1.54Å | |
C20 | C19 | sing | 1.54Å | 1.55Å | |
C20 | C16 | sing | 1.55Å | 1.56Å | |
C19 | N18 | sing | 1.49Å | 1.48Å | |
C21 | C16 | sing | 1.54Å | 1.54Å | |
C16 | C15 | sing | 1.53Å | 1.54Å | |
C16 | C17 | sing | 1.54Å | 1.54Å | |
N18 | C17 | sing | 1.49Å | 1.48Å | |
C15 | N12 | sing | 1.47Å | 1.48Å | |
N12 | C11 | sing | 1.35Å | 1.38Å | |
C11 | O13 | doub | 1.21Å | 1.23Å | |
C11 | C10 | sing | 1.49Å | 1.55Å | |
O14 | C10 | doub | 1.21Å | 1.23Å | |
C10 | N09 | sing | 1.35Å | 1.40Å | |
N09 | C04 | sing | 1.40Å | 1.43Å | |
C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
C03 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
C04 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
F08 | C02 | sing | 1.35Å | 1.32Å | |
C02 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
C01 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
C01 | CL1 | sing | 1.74Å | 1.70Å | |
C03 | H1 | sing | 1.08Å | 1.08Å | |
C05 | H2 | sing | 1.08Å | 1.08Å | |
C06 | H3 | sing | 1.08Å | 1.08Å | |
N09 | H4 | sing | 0.97Å | 1.00Å | |
N12 | H5 | sing | 0.97Å | 1.00Å | |
C15 | H6 | sing | 1.09Å | 1.10Å | |
C15 | H7 | sing | 1.09Å | 1.10Å | |
C17 | H9 | sing | 1.09Å | 1.10Å | |
C17 | H8 | sing | 1.09Å | 1.10Å | |
N18 | H10 | sing | 1.01Å | 1.00Å | |
C19 | H12 | sing | 1.09Å | 1.10Å | |
C19 | H13 | sing | 1.09Å | 1.10Å | |
C20 | H14 | sing | 1.09Å | 1.10Å | |
C21 | H15 | sing | 1.09Å | 1.10Å | |
C21 | H16 | sing | 1.09Å | 1.10Å | |
C22 | H18 | sing | 1.09Å | 1.10Å | |
C22 | H17 | sing | 1.09Å | 1.10Å | |
C23 | H20 | sing | 1.09Å | 1.10Å | |
C23 | H19 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C23 | C22 | C20 | 104.8° | 103.7° |
C22 | C23 | C21 | 106.1° | 102.0° |
C23 | C22 | H18 | 110.6° | 110.4° |
C23 | C22 | H17 | 110.6° | 110.4° |
C22 | C23 | H20 | 110.3° | 110.7° |
C22 | C23 | H19 | 110.3° | 110.7° |
C22 | C20 | C19 | 112.0° | 108.9° |
C22 | C20 | C16 | 107.5° | 106.4° |
C22 | C20 | H14 | 110.6° | 112.5° |
C20 | C22 | H18 | 110.6° | 110.4° |
C20 | C22 | H17 | 110.6° | 111.2° |
C23 | C21 | C16 | 107.1° | 104.4° |
C23 | C21 | H15 | 110.1° | 110.5° |
C23 | C21 | H16 | 110.1° | 110.5° |
C21 | C23 | H20 | 110.3° | 110.7° |
C21 | C23 | H19 | 110.3° | 111.5° |
C19 | C20 | C16 | 106.2° | 104.9° |
C20 | C19 | N18 | 104.4° | 104.7° |
C20 | C19 | H12 | 110.7° | 110.4° |
C20 | C19 | H13 | 110.7° | 110.5° |
C19 | C20 | H14 | 110.3° | 111.8° |
C20 | C16 | C21 | 105.4° | 107.2° |
C20 | C16 | C15 | 110.3° | 111.9° |
C20 | C16 | C17 | 103.6° | 104.9° |
C16 | C20 | H14 | 110.2° | 111.9° |
C19 | N18 | C17 | 106.2° | 104.2° |
C19 | N18 | H10 | 110.3° | 111.0° |
N18 | C19 | H12 | 110.7° | 110.4° |
N18 | C19 | H13 | 110.7° | 110.4° |
C21 | C16 | C15 | 112.6° | 111.8° |
C21 | C16 | C17 | 113.8° | 108.9° |
C16 | C21 | H15 | 110.0° | 110.5° |
C16 | C21 | H16 | 110.1° | 110.5° |
C15 | C16 | C17 | 110.6° | 111.8° |
C16 | C15 | N12 | 114.5° | 109.4° |
C16 | C15 | H6 | 108.2° | 109.5° |
C16 | C15 | H7 | 108.2° | 109.5° |
C16 | C17 | N18 | 103.4° | 104.7° |
C16 | C17 | H9 | 111.0° | 110.4° |
C16 | C17 | H8 | 111.0° | 110.4° |
N18 | C17 | H9 | 111.0° | 110.4° |
N18 | C17 | H8 | 111.0° | 110.4° |
C17 | N18 | H10 | 110.3° | 111.0° |
C15 | N12 | C11 | 122.5° | 120.0° |
C15 | N12 | H5 | 118.7° | 120.0° |
N12 | C15 | H6 | 108.2° | 109.5° |
N12 | C15 | H7 | 108.2° | 109.5° |
N12 | C11 | O13 | 123.5° | 120.0° |
N12 | C11 | C10 | 116.1° | 120.0° |
C11 | N12 | H5 | 118.7° | 120.0° |
O13 | C11 | C10 | 120.4° | 120.0° |
C11 | C10 | O14 | 118.6° | 120.0° |
C11 | C10 | N09 | 118.2° | 120.0° |
O14 | C10 | N09 | 123.2° | 120.0° |
C10 | N09 | C04 | 125.5° | 120.0° |
C10 | N09 | H4 | 117.2° | 120.0° |
N09 | C04 | C03 | 121.4° | 120.1° |
N09 | C04 | C05 | 119.7° | 120.0° |
C04 | N09 | H4 | 117.3° | 120.0° |
C04 | C03 | C02 | 119.6° | 119.9° |
C03 | C04 | C05 | 118.8° | 119.9° |
C04 | C03 | H1 | 120.2° | 120.1° |
C03 | C02 | F08 | 119.2° | 120.0° |
C03 | C02 | C01 | 120.7° | 120.0° |
C02 | C03 | H1 | 120.2° | 120.0° |
C04 | C05 | C06 | 120.6° | 119.9° |
C04 | C05 | H2 | 119.7° | 120.1° |
F08 | C02 | C01 | 120.0° | 120.0° |
C02 | C01 | C06 | 119.8° | 120.1° |
C02 | C01 | CL1 | 119.8° | 120.0° |
C05 | C06 | C01 | 120.4° | 120.1° |
C06 | C05 | H2 | 119.7° | 120.0° |
C05 | C06 | H3 | 119.8° | 119.9° |
C06 | C01 | CL1 | 120.4° | 119.9° |
C01 | C06 | H3 | 119.8° | 120.0° |
H6 | C15 | H7 | 109.5° | 109.5° |
H9 | C17 | H8 | 109.5° | 110.3° |
H12 | C19 | H13 | 109.5° | 110.3° |
H15 | C21 | H16 | 109.4° | 110.4° |
H18 | C22 | H17 | 109.5° | 110.5° |
H20 | C23 | H19 | 109.5° | 110.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C23 | C22 | C20 | H18 | 119.3° | 118.3° |
C23 | C22 | C20 | H17 | 119.3° | 118.7° |
C22 | C23 | C21 | H20 | 119.5° | 117.9° |
C22 | C23 | C21 | H19 | 119.5° | 118.2° |
C23 | C22 | C20 | C19 | 142.9° | 136.7° |
C23 | C22 | C20 | C16 | 26.6° | 24.1° |
C22 | C23 | C21 | C16 | 23.0° | 38.5° |
C23 | C22 | C20 | H14 | 93.7° | 98.8° |
C22 | C23 | C21 | H15 | 142.6° | 80.3° |
C22 | C23 | C21 | H16 | 96.7° | 157.2° |
C23 | C22 | H18 | H17 | 122.2° | 122.5° |
C22 | C23 | H20 | H19 | 121.5° | 123.3° |
C20 | C22 | C23 | C21 | 30.4° | 38.7° |
C22 | C20 | C19 | C16 | 117.0° | 113.6° |
C22 | C20 | C19 | H14 | 123.6° | 124.9° |
C22 | C20 | C16 | H14 | 120.6° | 123.2° |
C22 | C20 | C19 | N18 | 128.7° | 137.5° |
C22 | C20 | C16 | C21 | 12.5° | 0.3° |
C22 | C20 | C16 | C15 | 134.3° | 123.2° |
C22 | C20 | C16 | C17 | 107.3° | 115.3° |
C22 | C20 | C19 | H12 | 9.5° | 103.7° |
C22 | C20 | C19 | H13 | 112.1° | 18.7° |
C20 | C22 | H18 | H17 | 122.1° | 123.4° |
C20 | C22 | C23 | H20 | 89.0° | 156.5° |
C20 | C22 | C23 | H19 | 149.9° | 80.1° |
C23 | C21 | C16 | C20 | 6.4° | 24.3° |
C23 | C21 | C16 | H15 | 119.7° | 118.8° |
C23 | C21 | C16 | H16 | 119.7° | 118.8° |
C23 | C21 | C16 | C15 | 113.9° | 98.6° |
C23 | C21 | C16 | C17 | 119.2° | 137.3° |
C23 | C21 | H15 | H16 | 121.1° | 122.6° |
C21 | C23 | C22 | H18 | 88.8° | 156.9° |
C21 | C23 | C22 | H17 | 149.7° | 80.5° |
C21 | C23 | H20 | H19 | 121.5° | 124.3° |
C19 | C20 | C16 | H14 | 119.4° | 121.4° |
C20 | C19 | N18 | H12 | 119.2° | 118.8° |
C20 | C19 | N18 | H13 | 119.2° | 118.9° |
C19 | C20 | C16 | C21 | 132.5° | 115.6° |
C19 | C20 | C16 | C15 | 105.8° | 121.4° |
C19 | C20 | C16 | C17 | 12.7° | 0.0° |
C20 | C19 | N18 | C17 | 33.1° | 39.6° |
C20 | C19 | N18 | H10 | 152.6° | 159.1° |
C20 | C19 | H12 | H13 | 122.3° | 122.4° |
C19 | C20 | C22 | H18 | 23.6° | 105.0° |
C19 | C20 | C22 | H17 | 97.8° | 18.0° |
C16 | C20 | C19 | N18 | 11.7° | 23.9° |
C20 | C16 | C21 | C15 | 120.3° | 122.9° |
C20 | C16 | C21 | C17 | 112.9° | 113.0° |
C20 | C16 | C15 | C17 | 114.0° | 117.3° |
C20 | C16 | C17 | N18 | 32.5° | 23.9° |
C20 | C16 | C15 | N12 | 171.9° | 178.4° |
C20 | C16 | C15 | H6 | 67.4° | 61.6° |
C20 | C16 | C15 | H7 | 51.2° | 58.4° |
C20 | C16 | C17 | H9 | 151.5° | 142.7° |
C20 | C16 | C17 | H8 | 86.5° | 95.0° |
C16 | C20 | C19 | H12 | 107.5° | 142.8° |
C16 | C20 | C19 | H13 | 130.9° | 94.9° |
C20 | C16 | C21 | H15 | 126.0° | 94.5° |
C20 | C16 | C21 | H16 | 113.3° | 143.1° |
C16 | C20 | C22 | H18 | 92.6° | 142.4° |
C16 | C20 | C22 | H17 | 145.9° | 94.6° |
C19 | N18 | C17 | C16 | 41.6° | 39.6° |
C19 | N18 | C17 | H10 | 119.5° | 119.5° |
C19 | N18 | C17 | H9 | 160.7° | 158.5° |
C19 | N18 | C17 | H8 | 77.4° | 79.2° |
N18 | C19 | H12 | H13 | 122.4° | 122.3° |
N18 | C19 | C20 | H14 | 107.7° | 97.6° |
C21 | C16 | C15 | C17 | 128.5° | 122.4° |
C21 | C16 | C17 | N18 | 146.4° | 138.4° |
C21 | C16 | C15 | N12 | 54.5° | 61.4° |
C21 | C16 | C15 | H6 | 175.2° | 58.6° |
C21 | C16 | C15 | H7 | 66.3° | 178.6° |
C21 | C16 | C17 | H9 | 94.5° | 102.8° |
C21 | C16 | C17 | H8 | 27.4° | 19.5° |
C21 | C16 | C20 | H14 | 108.1° | 122.9° |
C16 | C21 | H15 | H16 | 121.1° | 122.5° |
C16 | C21 | C23 | H20 | 96.5° | 156.3° |
C16 | C21 | C23 | H19 | 142.4° | 79.8° |
C15 | C16 | C17 | N18 | 85.7° | 97.6° |
C16 | C15 | N12 | H6 | 120.7° | 120.0° |
C16 | C15 | N12 | H7 | 120.7° | 120.0° |
C16 | C15 | N12 | C11 | 99.4° | 180.0° |
C16 | C15 | N12 | H5 | 80.6° | 0.1° |
C16 | C15 | H6 | H7 | 117.7° | 120.0° |
C15 | C16 | C17 | H9 | 33.3° | 21.3° |
C15 | C16 | C17 | H8 | 155.2° | 143.6° |
C15 | C16 | C20 | H14 | 13.7° | 0.0° |
C15 | C16 | C21 | H15 | 5.7° | 142.6° |
C15 | C16 | C21 | H16 | 126.4° | 20.2° |
C16 | C17 | N18 | H9 | 119.0° | 118.9° |
C16 | C17 | N18 | H8 | 119.0° | 118.8° |
C17 | C16 | C15 | N12 | 74.1° | 61.1° |
C17 | C16 | C15 | H6 | 46.7° | 179.0° |
C17 | C16 | C15 | H7 | 165.2° | 58.9° |
C16 | C17 | H9 | H8 | 122.8° | 122.3° |
C16 | C17 | N18 | H10 | 161.1° | 159.1° |
C17 | C16 | C20 | H14 | 132.1° | 121.4° |
C17 | C16 | C21 | H15 | 121.1° | 18.5° |
C17 | C16 | C21 | H16 | 0.4° | 103.9° |
N18 | C17 | H9 | H8 | 122.8° | 122.4° |
C17 | N18 | C19 | H12 | 86.1° | 158.4° |
C17 | N18 | C19 | H13 | 152.3° | 79.3° |
C15 | N12 | C11 | H5 | 180.0° | 179.9° |
C15 | N12 | C11 | O13 | 0.5° | 0.0° |
C15 | N12 | C11 | C10 | 179.6° | 180.0° |
N12 | C15 | H6 | H7 | 117.7° | 120.0° |
N12 | C11 | O13 | C10 | 179.9° | 180.0° |
N12 | C11 | C10 | O14 | 0.0° | 0.0° |
N12 | C11 | C10 | N09 | 179.6° | 180.0° |
C11 | N12 | C15 | H6 | 21.3° | 60.0° |
C11 | N12 | C15 | H7 | 139.9° | 60.0° |
O13 | C11 | C10 | O14 | 179.9° | 180.0° |
O13 | C11 | C10 | N09 | 0.3° | 0.1° |
O13 | C11 | N12 | H5 | 179.5° | 179.9° |
C11 | C10 | O14 | N09 | 179.6° | 179.9° |
C11 | C10 | N09 | C04 | 179.1° | 174.7° |
C11 | C10 | N09 | H4 | 0.9° | 5.2° |
C10 | C11 | N12 | H5 | 0.4° | 0.1° |
O14 | C10 | N09 | C04 | 1.3° | 5.3° |
O14 | C10 | N09 | H4 | 178.7° | 174.7° |
C10 | N09 | C04 | H4 | 180.0° | 180.0° |
C10 | N09 | C04 | C03 | 19.9° | 33.3° |
C10 | N09 | C04 | C05 | 159.4° | 146.7° |
N09 | C04 | C03 | C05 | 179.2° | 180.0° |
N09 | C04 | C03 | C02 | 179.5° | 179.9° |
N09 | C04 | C05 | C06 | 179.5° | 180.0° |
N09 | C04 | C03 | H1 | 0.5° | 0.0° |
N09 | C04 | C05 | H2 | 0.5° | 0.0° |
C04 | C03 | C02 | H1 | 180.0° | 179.9° |
C04 | C03 | C02 | F08 | 179.8° | 180.0° |
C04 | C03 | C02 | C01 | 0.1° | 0.1° |
C03 | C04 | C05 | C06 | 0.3° | 0.0° |
C03 | C04 | C05 | H2 | 179.7° | 180.0° |
C03 | C04 | N09 | H4 | 160.1° | 146.6° |
C02 | C03 | C04 | C05 | 0.3° | 0.0° |
C03 | C02 | F08 | C01 | 179.9° | 179.9° |
C03 | C02 | C01 | C06 | 0.1° | 0.1° |
C03 | C02 | C01 | CL1 | 180.0° | 179.7° |
C04 | C05 | C06 | H2 | 180.0° | 180.0° |
C04 | C05 | C06 | C01 | 0.1° | 0.1° |
C05 | C04 | C03 | H1 | 179.7° | 179.9° |
C04 | C05 | C06 | H3 | 179.9° | 179.7° |
C05 | C04 | N09 | H4 | 20.6° | 33.3° |
F08 | C02 | C01 | C06 | 180.0° | 180.0° |
F08 | C02 | C01 | CL1 | 0.1° | 0.2° |
F08 | C02 | C03 | H1 | 0.2° | 0.1° |
C02 | C01 | C06 | C05 | 0.1° | 0.0° |
C02 | C01 | C06 | CL1 | 179.9° | 179.7° |
C01 | C02 | C03 | H1 | 179.9° | 180.0° |
C02 | C01 | C06 | H3 | 179.9° | 179.8° |
C05 | C06 | C01 | H3 | 180.0° | 179.8° |
C05 | C06 | C01 | CL1 | 180.0° | 179.8° |
C01 | C06 | C05 | H2 | 179.9° | 180.0° |
CL1 | C01 | C06 | H3 | 0.0° | 0.0° |
H2 | C05 | C06 | H3 | 0.1° | 0.2° |
H5 | N12 | C15 | H6 | 158.7° | 120.1° |
H5 | N12 | C15 | H7 | 40.1° | 119.9° |
H9 | C17 | N18 | H10 | 79.8° | 82.0° |
H8 | C17 | N18 | H10 | 42.1° | 40.3° |
H10 | N18 | C19 | H12 | 33.4° | 82.0° |
H10 | N18 | C19 | H13 | 88.2° | 40.2° |
H12 | C19 | C20 | H14 | 133.1° | 21.2° |
H13 | C19 | C20 | H14 | 11.5° | 143.6° |
H14 | C20 | C22 | H18 | 147.0° | 19.5° |
H14 | C20 | C22 | H17 | 25.6° | 142.5° |
H15 | C21 | C23 | H20 | 23.1° | 37.5° |
H15 | C21 | C23 | H19 | 97.9° | 161.4° |
H16 | C21 | C23 | H20 | 143.8° | 85.0° |
H16 | C21 | C23 | H19 | 22.8° | 39.0° |
H18 | C22 | C23 | H20 | 151.7° | 85.3° |
H18 | C22 | C23 | H19 | 30.6° | 38.1° |
H17 | C22 | C23 | H20 | 30.2° | 37.3° |
H17 | C22 | C23 | H19 | 90.8° | 160.7° |