M18
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.49Å | |
C1 | C15 | sing | 1.51Å | 1.53Å | |
C2 | O1 | doub | 1.21Å | 1.53Å | |
C2 | O2 | sing | 1.34Å | 1.40Å | |
O2 | C3 | sing | 1.45Å | 1.44Å | |
C3 | C4 | sing | 1.53Å | 1.55Å | |
C4 | C5 | sing | 1.54Å | 1.55Å | |
C4 | N1 | sing | 1.47Å | 1.47Å | |
C5 | C6 | sing | 1.55Å | 1.54Å | |
C6 | C7 | sing | 1.55Å | 1.54Å | |
C7 | N1 | sing | 1.47Å | 1.46Å | |
N1 | C8 | sing | 1.35Å | 1.37Å | |
C8 | C9 | sing | 1.51Å | 1.52Å | |
C8 | O5 | doub | 1.21Å | 1.23Å | |
C9 | N2 | sing | 1.46Å | 1.46Å | |
N2 | C10 | sing | 1.35Å | 1.35Å | |
C10 | O3 | sing | 1.35Å | 1.33Å | |
C10 | O4 | doub | 1.21Å | 1.23Å | |
O3 | C11 | sing | 1.45Å | 1.33Å | |
C11 | C12 | sing | 1.53Å | 1.53Å | |
C11 | C13 | sing | 1.53Å | 1.52Å | |
C11 | C14 | sing | 1.53Å | 1.48Å | |
C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
C15 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
C17 | CL1 | sing | 1.74Å | 1.76Å | |
C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H1A | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H3A | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H5A | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H6A | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H9A | sing | 1.09Å | 1.10Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C12 | H12B | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H13A | sing | 1.09Å | 1.10Å | |
C13 | H13B | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H14A | sing | 1.09Å | 1.10Å | |
C14 | H14B | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C15 | 114.9° | 109.5° |
C1 | C2 | O1 | 123.5° | 120.0° |
C1 | C2 | O2 | 114.0° | 120.0° |
C2 | C1 | H1 | 107.7° | 109.4° |
C2 | C1 | H1A | 106.5° | 109.5° |
C1 | C15 | C16 | 118.8° | 120.0° |
C1 | C15 | C20 | 121.7° | 120.0° |
C15 | C1 | H1 | 107.7° | 109.5° |
C15 | C1 | H1A | 106.5° | 109.5° |
O1 | C2 | O2 | 122.5° | 120.0° |
C2 | O2 | C3 | 114.3° | 117.0° |
O2 | C3 | C4 | 109.7° | 109.5° |
O2 | C3 | H3 | 109.4° | 109.4° |
O2 | C3 | H3A | 109.3° | 109.5° |
C3 | C4 | C5 | 112.3° | 109.8° |
C3 | C4 | N1 | 111.3° | 109.9° |
C4 | C3 | H3 | 109.4° | 109.5° |
C4 | C3 | H3A | 109.4° | 109.5° |
C3 | C4 | H4 | 103.9° | 109.9° |
C5 | C4 | N1 | 100.3° | 107.2° |
C4 | C5 | C6 | 105.9° | 102.9° |
C5 | C4 | H4 | 114.3° | 109.9° |
C4 | C5 | H5 | 110.7° | 110.8° |
C4 | C5 | H5A | 111.4° | 110.7° |
C4 | N1 | C7 | 116.9° | 108.7° |
C4 | N1 | C8 | 123.2° | 125.6° |
N1 | C4 | H4 | 115.2° | 110.0° |
C5 | C6 | C7 | 102.9° | 101.6° |
C6 | C5 | H5 | 110.7° | 110.7° |
C6 | C5 | H5A | 111.4° | 110.7° |
C5 | C6 | H6 | 111.7° | 111.0° |
C5 | C6 | H6A | 113.1° | 111.0° |
C6 | C7 | N1 | 101.0° | 104.8° |
C7 | C6 | H6 | 111.7° | 111.1° |
C7 | C6 | H6A | 113.1° | 111.0° |
C6 | C7 | H7 | 112.4° | 110.3° |
C6 | C7 | H7A | 114.2° | 110.4° |
C7 | N1 | C8 | 118.7° | 125.7° |
N1 | C7 | H7 | 112.4° | 110.4° |
N1 | C7 | H7A | 114.2° | 110.4° |
N1 | C8 | C9 | 121.5° | 120.0° |
N1 | C8 | O5 | 121.0° | 120.0° |
C9 | C8 | O5 | 113.4° | 120.0° |
C8 | C9 | N2 | 111.2° | 109.5° |
C8 | C9 | H9 | 108.9° | 109.5° |
C8 | C9 | H9A | 108.5° | 109.5° |
C9 | N2 | C10 | 118.8° | 120.0° |
N2 | C9 | H9 | 108.9° | 109.5° |
N2 | C9 | H9A | 108.5° | 109.4° |
C9 | N2 | HN2 | 120.6° | 120.0° |
N2 | C10 | O3 | 115.7° | 120.0° |
N2 | C10 | O4 | 121.7° | 120.0° |
C10 | N2 | HN2 | 120.6° | 120.0° |
O3 | C10 | O4 | 122.6° | 120.0° |
C10 | O3 | C11 | 129.9° | 117.0° |
O3 | C11 | C12 | 104.5° | 109.5° |
O3 | C11 | C13 | 105.3° | 109.5° |
O3 | C11 | C14 | 120.3° | 109.5° |
C12 | C11 | C13 | 109.5° | 109.5° |
C12 | C11 | C14 | 108.1° | 109.4° |
C11 | C12 | H12 | 109.5° | 109.4° |
C11 | C12 | H12A | 109.4° | 109.5° |
C11 | C12 | H12B | 109.4° | 109.5° |
C13 | C11 | C14 | 108.7° | 109.5° |
C11 | C13 | H13 | 109.5° | 109.5° |
C11 | C13 | H13A | 109.5° | 109.5° |
C11 | C13 | H13B | 109.5° | 109.4° |
C11 | C14 | H14 | 109.5° | 109.5° |
C11 | C14 | H14A | 109.5° | 109.5° |
C11 | C14 | H14B | 109.4° | 109.4° |
C16 | C15 | C20 | 119.5° | 120.1° |
C15 | C16 | C17 | 120.8° | 120.0° |
C15 | C16 | H16 | 119.6° | 120.0° |
C15 | C20 | C19 | 119.5° | 120.0° |
C15 | C20 | H20 | 120.3° | 120.0° |
C16 | C17 | CL1 | 119.6° | 120.0° |
C16 | C17 | C18 | 119.6° | 120.0° |
C17 | C16 | H16 | 119.6° | 120.0° |
CL1 | C17 | C18 | 120.7° | 120.0° |
C17 | C18 | C19 | 119.6° | 120.0° |
C17 | C18 | H18 | 120.2° | 120.0° |
C18 | C19 | C20 | 120.8° | 120.0° |
C19 | C18 | H18 | 120.2° | 120.0° |
C18 | C19 | H19 | 119.6° | 120.0° |
C20 | C19 | H19 | 119.6° | 120.0° |
C19 | C20 | H20 | 120.3° | 119.9° |
H1 | C1 | H1A | 113.8° | 109.4° |
H3 | C3 | H3A | 109.6° | 109.5° |
H5 | C5 | H5A | 106.8° | 110.8° |
H6 | C6 | H6A | 104.5° | 110.9° |
H7 | C7 | H7A | 103.1° | 110.4° |
H9 | C9 | H9A | 110.9° | 109.4° |
H12 | C12 | H12A | 109.5° | 109.5° |
H12 | C12 | H12B | 109.5° | 109.5° |
H12A | C12 | H12B | 109.5° | 109.5° |
H13 | C13 | H13A | 109.4° | 109.5° |
H13 | C13 | H13B | 109.5° | 109.4° |
H13A | C13 | H13B | 109.5° | 109.5° |
H14 | C14 | H14A | 109.4° | 109.5° |
H14 | C14 | H14B | 109.5° | 109.5° |
H14A | C14 | H14B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C15 | H1 | 120.0° | 120.0° |
C2 | C1 | C15 | H1A | 117.6° | 120.0° |
C1 | C2 | O1 | O2 | 180.0° | 180.0° |
C1 | C2 | O2 | C3 | 171.1° | 180.0° |
C2 | C1 | C15 | C16 | 111.4° | 90.0° |
C2 | C1 | C15 | C20 | 67.1° | 90.3° |
C2 | C1 | H1 | H1A | 117.8° | 120.0° |
C15 | C1 | C2 | O1 | 11.6° | 0.0° |
C15 | C1 | C2 | O2 | 168.4° | 180.0° |
C1 | C15 | C16 | C20 | 178.6° | 179.7° |
C1 | C15 | C16 | C17 | 179.2° | 180.0° |
C1 | C15 | C20 | C19 | 178.2° | 179.7° |
C15 | C1 | H1 | H1A | 117.8° | 120.0° |
C1 | C15 | C16 | H16 | 0.8° | 0.1° |
C1 | C15 | C20 | H20 | 1.7° | 0.0° |
O1 | C2 | O2 | C3 | 8.9° | 0.0° |
O1 | C2 | C1 | H1 | 108.5° | 120.0° |
O1 | C2 | C1 | H1A | 129.2° | 120.0° |
C2 | O2 | C3 | C4 | 76.0° | 180.0° |
O2 | C2 | C1 | H1 | 71.6° | 60.0° |
O2 | C2 | C1 | H1A | 50.8° | 60.0° |
C2 | O2 | C3 | H3 | 44.0° | 60.0° |
C2 | O2 | C3 | H3A | 164.0° | 60.0° |
O2 | C3 | C4 | H3 | 120.0° | 120.0° |
O2 | C3 | C4 | H3A | 119.9° | 120.0° |
O2 | C3 | C4 | C5 | 67.8° | 53.5° |
O2 | C3 | C4 | N1 | 179.4° | 64.3° |
O2 | C3 | H3 | H3A | 119.9° | 120.0° |
O2 | C3 | C4 | H4 | 56.1° | 174.5° |
C3 | C4 | C5 | N1 | 118.3° | 119.4° |
C3 | C4 | C5 | H4 | 117.9° | 121.0° |
C3 | C4 | N1 | H4 | 117.9° | 121.1° |
C3 | C4 | C5 | C6 | 142.5° | 141.6° |
C3 | C4 | N1 | C7 | 122.2° | 118.3° |
C3 | C4 | N1 | C8 | 70.4° | 61.7° |
C4 | C3 | H3 | H3A | 119.9° | 120.0° |
C3 | C4 | C5 | H5 | 22.4° | 23.2° |
C3 | C4 | C5 | H5A | 96.2° | 100.1° |
C5 | C4 | N1 | H4 | 123.2° | 119.5° |
C4 | C5 | C6 | H5 | 120.0° | 118.4° |
C4 | C5 | C6 | H5A | 121.3° | 118.3° |
C4 | C5 | C6 | C7 | 36.0° | 35.5° |
C5 | C4 | N1 | C7 | 3.2° | 1.0° |
C5 | C4 | N1 | C8 | 170.6° | 179.0° |
C5 | C4 | C3 | H3 | 172.2° | 66.5° |
C5 | C4 | C3 | H3A | 52.1° | 173.6° |
C4 | C5 | H5 | H5A | 121.4° | 123.2° |
C4 | C5 | C6 | H6 | 156.0° | 153.7° |
C4 | C5 | C6 | H6A | 86.3° | 82.5° |
N1 | C4 | C5 | C6 | 24.2° | 22.2° |
C4 | N1 | C7 | C6 | 18.6° | 24.1° |
C4 | N1 | C7 | C8 | 168.0° | 180.0° |
C4 | N1 | C8 | C9 | 175.6° | 180.0° |
C4 | N1 | C8 | O5 | 19.7° | 0.0° |
N1 | C4 | C3 | H3 | 60.6° | 175.8° |
N1 | C4 | C3 | H3A | 59.5° | 55.8° |
N1 | C4 | C5 | H5 | 95.9° | 96.2° |
N1 | C4 | C5 | H5A | 145.5° | 140.5° |
C4 | N1 | C7 | H7 | 101.4° | 94.7° |
C4 | N1 | C7 | H7A | 141.6° | 143.0° |
C5 | C6 | C7 | H6 | 120.0° | 118.1° |
C5 | C6 | C7 | H6A | 122.4° | 118.1° |
C5 | C6 | C7 | N1 | 32.0° | 37.0° |
C6 | C5 | C4 | H4 | 99.6° | 97.4° |
C6 | C5 | H5 | H5A | 121.4° | 123.3° |
C5 | C6 | H6 | H6A | 122.7° | 123.9° |
C5 | C6 | C7 | H7 | 88.0° | 81.8° |
C5 | C6 | C7 | H7A | 155.0° | 155.9° |
C6 | C7 | N1 | H7 | 120.0° | 118.8° |
C6 | C7 | N1 | H7A | 123.0° | 118.9° |
C6 | C7 | N1 | C8 | 149.4° | 155.9° |
C7 | C6 | C5 | H5 | 84.0° | 82.9° |
C7 | C6 | C5 | H5A | 157.4° | 153.8° |
C7 | C6 | H6 | H6A | 122.6° | 123.9° |
C6 | C7 | H7 | H7A | 123.4° | 122.3° |
C7 | N1 | C8 | C9 | 8.4° | 0.0° |
C7 | N1 | C8 | O5 | 147.5° | 179.9° |
C7 | N1 | C4 | H4 | 119.9° | 120.5° |
N1 | C7 | C6 | H6 | 152.0° | 155.1° |
N1 | C7 | C6 | H6A | 90.4° | 81.1° |
N1 | C7 | H7 | H7A | 123.4° | 122.3° |
N1 | C8 | C9 | O5 | 157.6° | 179.9° |
N1 | C8 | C9 | N2 | 90.1° | 180.0° |
C8 | N1 | C4 | H4 | 47.5° | 59.4° |
C8 | N1 | C7 | H7 | 90.6° | 85.3° |
C8 | N1 | C7 | H7A | 26.4° | 37.0° |
N1 | C8 | C9 | H9 | 149.9° | 60.0° |
N1 | C8 | C9 | H9A | 29.2° | 60.0° |
C8 | C9 | N2 | H9 | 120.0° | 120.0° |
C8 | C9 | N2 | H9A | 119.3° | 120.0° |
C8 | C9 | N2 | C10 | 69.6° | 180.0° |
C8 | C9 | H9 | H9A | 119.3° | 120.0° |
C8 | C9 | N2 | HN2 | 110.4° | 0.0° |
O5 | C8 | C9 | N2 | 67.5° | 0.0° |
O5 | C8 | C9 | H9 | 52.5° | 120.1° |
O5 | C8 | C9 | H9A | 173.2° | 119.9° |
C9 | N2 | C10 | HN2 | 180.0° | 180.0° |
C9 | N2 | C10 | O3 | 137.1° | 180.0° |
C9 | N2 | C10 | O4 | 43.2° | 0.0° |
N2 | C9 | H9 | H9A | 119.3° | 119.9° |
N2 | C10 | O3 | O4 | 179.7° | 180.0° |
N2 | C10 | O3 | C11 | 24.0° | 180.0° |
C10 | N2 | C9 | H9 | 50.4° | 59.9° |
C10 | N2 | C9 | H9A | 171.1° | 60.0° |
C10 | O3 | C11 | C12 | 158.3° | 60.0° |
C10 | O3 | C11 | C13 | 86.4° | 180.0° |
C10 | O3 | C11 | C14 | 36.7° | 60.0° |
O3 | C10 | N2 | HN2 | 42.9° | 0.0° |
O4 | C10 | O3 | C11 | 156.2° | 0.0° |
O4 | C10 | N2 | HN2 | 136.8° | 180.0° |
O3 | C11 | C12 | C13 | 112.3° | 120.0° |
O3 | C11 | C12 | C14 | 129.3° | 120.0° |
O3 | C11 | C13 | C14 | 130.2° | 120.0° |
O3 | C11 | C12 | H12 | 27.2° | 60.0° |
O3 | C11 | C12 | H12A | 147.2° | 180.0° |
O3 | C11 | C12 | H12B | 92.8° | 60.0° |
O3 | C11 | C13 | H13 | 94.6° | 60.0° |
O3 | C11 | C13 | H13A | 145.4° | 180.0° |
O3 | C11 | C13 | H13B | 25.4° | 60.0° |
O3 | C11 | C14 | H14 | 139.4° | 60.0° |
O3 | C11 | C14 | H14A | 100.6° | 180.0° |
O3 | C11 | C14 | H14B | 19.4° | 60.0° |
C12 | C11 | C13 | C14 | 117.9° | 120.0° |
C11 | C12 | H12 | H12A | 120.0° | 120.0° |
C11 | C12 | H12 | H12B | 120.0° | 120.0° |
C11 | C12 | H12A | H12B | 120.0° | 120.0° |
C12 | C11 | C13 | H13 | 153.6° | 180.0° |
C12 | C11 | C13 | H13A | 33.6° | 60.0° |
C12 | C11 | C13 | H13B | 86.4° | 60.1° |
C12 | C11 | C14 | H14 | 19.5° | 60.0° |
C12 | C11 | C14 | H14A | 139.5° | 60.0° |
C12 | C11 | C14 | H14B | 100.4° | 180.0° |
C13 | C11 | C12 | H12 | 85.1° | 60.0° |
C13 | C11 | C12 | H12A | 34.9° | 60.0° |
C13 | C11 | C12 | H12B | 154.9° | 180.0° |
C11 | C13 | H13 | H13A | 120.0° | 120.0° |
C11 | C13 | H13 | H13B | 120.0° | 119.9° |
C11 | C13 | H13A | H13B | 120.0° | 120.0° |
C13 | C11 | C14 | H14 | 99.2° | 180.0° |
C13 | C11 | C14 | H14A | 20.8° | 60.0° |
C13 | C11 | C14 | H14B | 140.8° | 60.0° |
C14 | C11 | C12 | H12 | 156.5° | 180.0° |
C14 | C11 | C12 | H12A | 83.5° | 60.0° |
C14 | C11 | C12 | H12B | 36.6° | 60.0° |
C14 | C11 | C13 | H13 | 35.6° | 60.1° |
C14 | C11 | C13 | H13A | 84.4° | 60.0° |
C14 | C11 | C13 | H13B | 155.6° | 180.0° |
C11 | C14 | H14 | H14A | 120.0° | 120.0° |
C11 | C14 | H14 | H14B | 120.0° | 119.9° |
C11 | C14 | H14A | H14B | 120.0° | 120.0° |
C15 | C16 | C17 | H16 | 180.0° | 179.9° |
C15 | C16 | C17 | CL1 | 179.6° | 180.0° |
C15 | C16 | C17 | C18 | 2.9° | 0.0° |
C16 | C15 | C20 | C19 | 3.2° | 0.6° |
C16 | C15 | C1 | H1 | 8.6° | 30.0° |
C16 | C15 | C1 | H1A | 131.0° | 150.0° |
C16 | C15 | C20 | H20 | 176.8° | 179.7° |
C20 | C15 | C16 | C17 | 0.6° | 0.3° |
C15 | C20 | C19 | C18 | 2.3° | 0.5° |
C15 | C20 | C19 | H20 | 180.0° | 179.7° |
C20 | C15 | C1 | H1 | 172.9° | 149.7° |
C20 | C15 | C1 | H1A | 50.5° | 29.7° |
C20 | C15 | C16 | H16 | 179.4° | 179.8° |
C15 | C20 | C19 | H19 | 177.7° | 179.7° |
C16 | C17 | CL1 | C18 | 176.6° | 180.0° |
C16 | C17 | C18 | C19 | 3.9° | 0.0° |
C16 | C17 | C18 | H18 | 176.1° | 180.0° |
CL1 | C17 | C18 | C19 | 179.5° | 180.0° |
CL1 | C17 | C16 | H16 | 0.4° | 0.1° |
CL1 | C17 | C18 | H18 | 0.5° | 0.0° |
C17 | C18 | C19 | H18 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 1.3° | 0.2° |
C18 | C17 | C16 | H16 | 177.1° | 179.9° |
C17 | C18 | C19 | H19 | 178.7° | 180.0° |
C18 | C19 | C20 | H19 | 180.0° | 179.8° |
C18 | C19 | C20 | H20 | 177.7° | 179.7° |
C20 | C19 | C18 | H18 | 178.7° | 179.8° |
H3 | C3 | C4 | H4 | 63.9° | 54.6° |
H3A | C3 | C4 | H4 | 176.0° | 65.4° |
H4 | C4 | C5 | H5 | 140.4° | 144.2° |
H4 | C4 | C5 | H5A | 21.7° | 20.9° |
H5 | C5 | C6 | H6 | 36.0° | 35.3° |
H5 | C5 | C6 | H6A | 153.7° | 159.1° |
H5A | C5 | C6 | H6 | 82.6° | 88.0° |
H5A | C5 | C6 | H6A | 35.0° | 35.8° |
H6 | C6 | C7 | H7 | 32.0° | 36.3° |
H6 | C6 | C7 | H7A | 85.0° | 86.0° |
H6A | C6 | C7 | H7 | 149.6° | 160.1° |
H6A | C6 | C7 | H7A | 32.6° | 37.8° |
H9 | C9 | N2 | HN2 | 129.6° | 120.0° |
H9A | C9 | N2 | HN2 | 8.9° | 120.0° |
H12 | C12 | H12A | H12B | 120.0° | 120.0° |
H13 | C13 | H13A | H13B | 120.0° | 120.0° |
H14 | C14 | H14A | H14B | 120.0° | 120.0° |
H18 | C18 | C19 | H19 | 1.3° | 0.0° |
H19 | C19 | C20 | H20 | 2.2° | 0.0° |