XRM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C15 | C16 | sing | 1.55Å | 1.56Å | |
C15 | C14 | sing | 1.55Å | 1.54Å | |
C16 | C12 | sing | 1.54Å | 1.54Å | |
C14 | C13 | sing | 1.54Å | 1.55Å | |
C12 | N11 | sing | 1.47Å | 1.46Å | |
C12 | C13 | sing | 1.54Å | 1.52Å | |
N11 | C1 | sing | 1.39Å | 1.40Å | |
C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
F25 | C3 | sing | 1.35Å | 1.34Å | |
C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
C4 | C5 | sing | 1.42Å | 1.41Å | Aromatic |
C4 | C7 | sing | 1.47Å | 1.47Å | |
C5 | N10 | sing | 1.36Å | 1.35Å | |
O26 | C7 | doub | 1.22Å | 1.24Å | |
C7 | N8 | sing | 1.35Å | 1.37Å | |
N10 | C9 | doub | 1.30Å | 1.28Å | |
N8 | C9 | sing | 1.36Å | 1.37Å | |
C9 | C17 | sing | 1.51Å | 1.51Å | |
C17 | S18 | sing | 1.81Å | 1.84Å | |
S18 | C19 | sing | 1.81Å | 1.83Å | |
C19 | C20 | sing | 1.53Å | 1.54Å | |
C19 | C24 | sing | 1.53Å | 1.53Å | |
C20 | C21 | sing | 1.53Å | 1.53Å | |
C24 | C23 | sing | 1.53Å | 1.53Å | |
C21 | N22 | sing | 1.47Å | 1.47Å | |
C23 | N22 | sing | 1.47Å | 1.47Å | |
C6 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C15 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C20 | H9 | sing | 1.09Å | 1.10Å | |
C21 | H10 | sing | 1.09Å | 1.10Å | |
C21 | H11 | sing | 1.09Å | 1.10Å | |
C24 | H12 | sing | 1.09Å | 1.10Å | |
C24 | H13 | sing | 1.09Å | 1.10Å | |
C2 | H14 | sing | 1.08Å | 1.08Å | |
N8 | H15 | sing | 0.97Å | 1.00Å | |
N11 | H16 | sing | 0.97Å | 1.00Å | |
C12 | H17 | sing | 1.09Å | 1.10Å | |
C14 | H18 | sing | 1.09Å | 1.10Å | |
C14 | H19 | sing | 1.09Å | 1.10Å | |
C16 | H20 | sing | 1.09Å | 1.10Å | |
C16 | H21 | sing | 1.09Å | 1.10Å | |
C19 | H22 | sing | 1.09Å | 1.10Å | |
N22 | H23 | sing | 1.01Å | 1.00Å | |
C23 | H25 | sing | 1.09Å | 1.10Å | |
C23 | H26 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C15 | C14 | 104.0° | 102.7° |
C15 | C16 | C12 | 107.2° | 104.2° |
C16 | C15 | H4 | 110.9° | 110.7° |
C16 | C15 | H5 | 110.8° | 110.8° |
C15 | C16 | H20 | 110.0° | 110.5° |
C15 | C16 | H21 | 110.0° | 110.5° |
C15 | C14 | C13 | 106.9° | 104.2° |
C14 | C15 | H4 | 110.8° | 110.8° |
C14 | C15 | H5 | 110.8° | 110.7° |
C15 | C14 | H18 | 110.1° | 110.5° |
C15 | C14 | H19 | 110.1° | 110.5° |
C16 | C12 | N11 | 110.3° | 110.0° |
C16 | C12 | C13 | 103.3° | 106.6° |
C16 | C12 | H17 | 111.1° | 110.1° |
C12 | C16 | H20 | 110.0° | 110.4° |
C12 | C16 | H21 | 110.0° | 110.5° |
C14 | C13 | C12 | 103.3° | 106.6° |
C14 | C13 | H2 | 111.0° | 110.0° |
C14 | C13 | H3 | 111.0° | 110.0° |
C13 | C14 | H18 | 110.1° | 110.4° |
C13 | C14 | H19 | 110.1° | 110.5° |
N11 | C12 | C13 | 108.1° | 110.0° |
C12 | N11 | C1 | 123.1° | 120.0° |
C12 | N11 | H16 | 106.0° | 120.0° |
N11 | C12 | H17 | 112.3° | 110.0° |
C12 | C13 | H2 | 111.0° | 110.0° |
C12 | C13 | H3 | 111.0° | 110.1° |
C13 | C12 | H17 | 111.4° | 110.1° |
N11 | C1 | C2 | 117.5° | 119.7° |
N11 | C1 | C6 | 122.3° | 119.6° |
C1 | N11 | H16 | 106.0° | 120.0° |
C1 | C2 | C3 | 120.3° | 120.4° |
C2 | C1 | C6 | 120.1° | 120.7° |
C1 | C2 | H14 | 119.8° | 119.7° |
C2 | C3 | F25 | 118.2° | 120.2° |
C2 | C3 | C4 | 120.4° | 119.6° |
C3 | C2 | H14 | 119.9° | 119.8° |
C1 | C6 | C5 | 120.1° | 119.7° |
C1 | C6 | H1 | 120.0° | 120.1° |
F25 | C3 | C4 | 121.4° | 120.2° |
C3 | C4 | C5 | 119.2° | 120.2° |
C3 | C4 | C7 | 123.1° | 121.8° |
C6 | C5 | C4 | 119.9° | 119.4° |
C6 | C5 | N10 | 119.7° | 121.6° |
C5 | C6 | H1 | 119.9° | 120.1° |
C5 | C4 | C7 | 117.6° | 118.0° |
C4 | C5 | N10 | 120.4° | 119.0° |
C4 | C7 | O26 | 121.8° | 121.3° |
C4 | C7 | N8 | 115.7° | 117.4° |
C5 | N10 | C9 | 121.6° | 121.5° |
O26 | C7 | N8 | 122.4° | 121.3° |
C7 | N8 | C9 | 122.4° | 120.7° |
C7 | N8 | H15 | 118.8° | 119.6° |
N10 | C9 | N8 | 122.1° | 123.4° |
N10 | C9 | C17 | 115.9° | 118.3° |
N8 | C9 | C17 | 122.0° | 118.3° |
C9 | N8 | H15 | 118.8° | 119.7° |
C9 | C17 | S18 | 109.0° | 109.5° |
C9 | C17 | H6 | 109.6° | 109.5° |
C9 | C17 | H7 | 109.6° | 109.5° |
C17 | S18 | C19 | 112.6° | 103.0° |
S18 | C17 | H6 | 109.6° | 109.5° |
S18 | C17 | H7 | 109.6° | 109.5° |
S18 | C19 | C20 | 115.0° | 109.5° |
S18 | C19 | C24 | 109.6° | 109.5° |
S18 | C19 | H22 | 106.3° | 109.5° |
C20 | C19 | C24 | 106.9° | 109.2° |
C19 | C20 | C21 | 106.2° | 109.3° |
C19 | C20 | H8 | 110.3° | 109.5° |
C19 | C20 | H9 | 110.3° | 109.6° |
C20 | C19 | H22 | 109.4° | 109.5° |
C19 | C24 | C23 | 105.1° | 109.3° |
C19 | C24 | H12 | 110.6° | 109.5° |
C19 | C24 | H13 | 110.6° | 109.6° |
C24 | C19 | H22 | 109.6° | 109.6° |
C20 | C21 | N22 | 108.7° | 109.5° |
C21 | C20 | H8 | 110.3° | 109.4° |
C21 | C20 | H9 | 110.3° | 109.5° |
C20 | C21 | H10 | 109.7° | 109.4° |
C20 | C21 | H11 | 109.7° | 109.5° |
C24 | C23 | N22 | 109.5° | 109.6° |
C23 | C24 | H12 | 110.5° | 109.5° |
C23 | C24 | H13 | 110.6° | 109.5° |
C24 | C23 | H25 | 109.4° | 109.5° |
C24 | C23 | H26 | 109.5° | 109.5° |
C21 | N22 | C23 | 117.2° | 111.2° |
N22 | C21 | H10 | 109.7° | 109.4° |
N22 | C21 | H11 | 109.7° | 109.5° |
C21 | N22 | H23 | 107.5° | 111.0° |
C23 | N22 | H23 | 107.5° | 111.0° |
N22 | C23 | H25 | 109.5° | 109.5° |
N22 | C23 | H26 | 109.4° | 109.5° |
H2 | C13 | H3 | 109.5° | 110.0° |
H4 | C15 | H5 | 109.5° | 110.9° |
H6 | C17 | H7 | 109.4° | 109.4° |
H8 | C20 | H9 | 109.5° | 109.5° |
H10 | C21 | H11 | 109.5° | 109.5° |
H12 | C24 | H13 | 109.5° | 109.5° |
H18 | C14 | H19 | 109.5° | 110.5° |
H20 | C16 | H21 | 109.5° | 110.6° |
H25 | C23 | H26 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C15 | C14 | H4 | 119.2° | 118.3° |
C16 | C15 | C14 | H5 | 119.1° | 118.3° |
C15 | C16 | C12 | H20 | 119.7° | 118.7° |
C15 | C16 | C12 | H21 | 119.6° | 118.7° |
C16 | C15 | C14 | C13 | 13.3° | 37.9° |
C15 | C16 | C12 | N11 | 147.2° | 95.7° |
C15 | C16 | C12 | C13 | 31.9° | 23.6° |
C16 | C15 | H4 | H5 | 122.6° | 123.4° |
C15 | C16 | C12 | H17 | 87.6° | 143.0° |
C16 | C15 | C14 | H18 | 132.9° | 80.7° |
C16 | C15 | C14 | H19 | 106.3° | 156.6° |
C15 | C16 | H20 | H21 | 121.0° | 122.7° |
C14 | C15 | C16 | C12 | 11.3° | 37.9° |
C15 | C14 | C13 | H18 | 119.6° | 118.7° |
C15 | C14 | C13 | H19 | 119.6° | 118.7° |
C15 | C14 | C13 | C12 | 33.2° | 23.6° |
C15 | C14 | C13 | H2 | 85.8° | 142.9° |
C15 | C14 | C13 | H3 | 152.2° | 95.7° |
C14 | C15 | H4 | H5 | 122.5° | 123.3° |
C15 | C14 | H18 | H19 | 121.2° | 122.7° |
C14 | C15 | C16 | H20 | 130.9° | 80.7° |
C14 | C15 | C16 | H21 | 108.4° | 156.6° |
C16 | C12 | C13 | C14 | 39.4° | 0.0° |
C16 | C12 | N11 | C13 | 112.2° | 117.2° |
C16 | C12 | N11 | H17 | 124.5° | 121.4° |
C16 | C12 | C13 | H17 | 119.3° | 119.4° |
C16 | C12 | N11 | C1 | 156.0° | 87.8° |
C16 | C12 | C13 | H2 | 79.6° | 119.3° |
C16 | C12 | C13 | H3 | 158.4° | 119.3° |
C12 | C16 | C15 | H4 | 130.4° | 156.2° |
C12 | C16 | C15 | H5 | 107.9° | 80.3° |
C16 | C12 | N11 | H16 | 34.1° | 92.1° |
C12 | C16 | H20 | H21 | 121.0° | 122.6° |
C14 | C13 | C12 | N11 | 156.2° | 119.3° |
C14 | C13 | C12 | H2 | 119.0° | 119.3° |
C14 | C13 | C12 | H3 | 119.0° | 119.3° |
C14 | C13 | H2 | H3 | 122.9° | 121.3° |
C13 | C14 | C15 | H4 | 105.9° | 156.2° |
C13 | C14 | C15 | H5 | 132.4° | 80.4° |
C14 | C13 | C12 | H17 | 79.9° | 119.4° |
C13 | C14 | H18 | H19 | 121.2° | 122.6° |
N11 | C12 | C13 | H17 | 123.8° | 121.4° |
C12 | N11 | C1 | H16 | 121.9° | 180.0° |
C12 | N11 | C1 | C2 | 179.5° | 0.1° |
C12 | N11 | C1 | C6 | 0.1° | 180.0° |
N11 | C12 | C13 | H2 | 37.2° | 121.5° |
N11 | C12 | C13 | H3 | 84.8° | 0.0° |
N11 | C12 | C16 | H20 | 93.1° | 145.6° |
N11 | C12 | C16 | H21 | 27.6° | 23.0° |
C13 | C12 | N11 | C1 | 91.8° | 155.0° |
C12 | C13 | H2 | H3 | 122.9° | 121.5° |
C13 | C12 | N11 | H16 | 146.3° | 25.0° |
C12 | C13 | C14 | H18 | 152.8° | 95.1° |
C12 | C13 | C14 | H19 | 86.4° | 142.3° |
C13 | C12 | C16 | H20 | 151.5° | 95.1° |
C13 | C12 | C16 | H21 | 87.7° | 142.3° |
N11 | C1 | C2 | C6 | 179.6° | 179.9° |
N11 | C1 | C2 | C3 | 179.6° | 179.8° |
N11 | C1 | C6 | C5 | 179.2° | 180.0° |
N11 | C1 | C6 | H1 | 0.8° | 0.0° |
N11 | C1 | C2 | H14 | 0.4° | 0.0° |
C1 | N11 | C12 | H17 | 31.5° | 33.6° |
C1 | C2 | C3 | H14 | 180.0° | 179.8° |
C1 | C2 | C3 | F25 | 179.6° | 180.0° |
C1 | C2 | C3 | C4 | 0.8° | 0.3° |
C2 | C1 | C6 | C5 | 0.3° | 0.1° |
C2 | C1 | C6 | H1 | 179.6° | 179.9° |
C2 | C1 | N11 | H16 | 57.6° | 180.0° |
C3 | C2 | C1 | C6 | 0.8° | 0.1° |
C2 | C3 | F25 | C4 | 179.5° | 179.6° |
C2 | C3 | C4 | C5 | 0.2° | 0.3° |
C2 | C3 | C4 | C7 | 177.7° | 179.8° |
C1 | C6 | C5 | H1 | 180.0° | 180.0° |
C1 | C6 | C5 | C4 | 1.4° | 0.0° |
C1 | C6 | C5 | N10 | 178.8° | 179.9° |
C6 | C1 | C2 | H14 | 179.2° | 180.0° |
C6 | C1 | N11 | H16 | 122.0° | 0.0° |
F25 | C3 | C4 | C5 | 179.3° | 180.0° |
F25 | C3 | C4 | C7 | 1.8° | 0.2° |
F25 | C3 | C2 | H14 | 0.4° | 0.2° |
C3 | C4 | C5 | C6 | 1.3° | 0.2° |
C3 | C4 | C5 | C7 | 177.7° | 179.8° |
C3 | C4 | C5 | N10 | 178.8° | 179.7° |
C3 | C4 | C7 | O26 | 2.1° | 0.2° |
C3 | C4 | C7 | N8 | 178.6° | 179.8° |
C4 | C3 | C2 | H14 | 179.2° | 179.8° |
C6 | C5 | C4 | N10 | 177.4° | 179.9° |
C6 | C5 | C4 | C7 | 179.0° | 180.0° |
C6 | C5 | N10 | C9 | 179.8° | 180.0° |
C5 | C4 | C7 | O26 | 175.4° | 180.0° |
C5 | C4 | C7 | N8 | 1.0° | 0.1° |
C4 | C5 | N10 | C9 | 2.8° | 0.1° |
C4 | C5 | C6 | H1 | 178.6° | 179.9° |
C7 | C4 | C5 | N10 | 3.6° | 0.1° |
C4 | C7 | O26 | N8 | 176.2° | 179.9° |
C4 | C7 | N8 | C9 | 2.4° | 0.0° |
C4 | C7 | N8 | H15 | 177.6° | 179.9° |
C5 | N10 | C9 | N8 | 0.7° | 0.0° |
C5 | N10 | C9 | C17 | 178.3° | 180.0° |
N10 | C5 | C6 | H1 | 1.1° | 0.0° |
O26 | C7 | N8 | C9 | 178.8° | 179.9° |
O26 | C7 | N8 | H15 | 1.2° | 0.0° |
C7 | N8 | C9 | N10 | 3.4° | 0.0° |
C7 | N8 | C9 | H15 | 180.0° | 179.9° |
C7 | N8 | C9 | C17 | 175.5° | 180.0° |
N10 | C9 | N8 | C17 | 179.0° | 180.0° |
N10 | C9 | C17 | S18 | 62.0° | 0.0° |
N10 | C9 | C17 | H6 | 58.0° | 120.0° |
N10 | C9 | C17 | H7 | 178.1° | 120.0° |
N10 | C9 | N8 | H15 | 176.6° | 180.0° |
N8 | C9 | C17 | S18 | 117.1° | 180.0° |
N8 | C9 | C17 | H6 | 123.0° | 60.0° |
N8 | C9 | C17 | H7 | 2.9° | 60.0° |
C9 | C17 | S18 | H6 | 119.9° | 120.1° |
C9 | C17 | S18 | H7 | 119.9° | 120.0° |
C9 | C17 | S18 | C19 | 171.0° | 180.0° |
C9 | C17 | H6 | H7 | 120.2° | 120.0° |
C17 | C9 | N8 | H15 | 4.5° | 0.0° |
C17 | S18 | C19 | C20 | 21.7° | 175.0° |
C17 | S18 | C19 | C24 | 142.1° | 65.3° |
S18 | C17 | H6 | H7 | 120.2° | 119.9° |
C17 | S18 | C19 | H22 | 99.5° | 54.9° |
S18 | C19 | C20 | C24 | 121.9° | 119.9° |
S18 | C19 | C20 | H22 | 119.5° | 120.2° |
S18 | C19 | C24 | H22 | 116.3° | 120.2° |
S18 | C19 | C20 | C21 | 168.3° | 177.5° |
S18 | C19 | C24 | C23 | 165.4° | 177.6° |
C19 | S18 | C17 | H6 | 69.0° | 60.0° |
C19 | S18 | C17 | H7 | 51.1° | 59.9° |
S18 | C19 | C20 | H8 | 48.8° | 57.7° |
S18 | C19 | C20 | H9 | 72.3° | 62.5° |
S18 | C19 | C24 | H12 | 75.3° | 57.6° |
S18 | C19 | C24 | H13 | 46.1° | 62.5° |
C20 | C19 | C24 | H22 | 118.5° | 119.9° |
C19 | C20 | C21 | H8 | 119.5° | 119.9° |
C19 | C20 | C21 | H9 | 119.5° | 120.0° |
C20 | C19 | C24 | C23 | 69.4° | 57.7° |
C19 | C20 | C21 | N22 | 58.2° | 59.1° |
C19 | C20 | H8 | H9 | 121.6° | 120.2° |
C19 | C20 | C21 | H10 | 61.7° | 60.8° |
C19 | C20 | C21 | H11 | 178.1° | 179.2° |
C20 | C19 | C24 | H12 | 49.9° | 62.3° |
C20 | C19 | C24 | H13 | 171.3° | 177.6° |
C24 | C19 | C20 | C21 | 69.8° | 57.6° |
C19 | C24 | C23 | H12 | 119.3° | 120.0° |
C19 | C24 | C23 | H13 | 119.3° | 120.0° |
C19 | C24 | C23 | N22 | 58.9° | 59.2° |
C24 | C19 | C20 | H8 | 170.7° | 62.2° |
C24 | C19 | C20 | H9 | 49.7° | 177.6° |
C19 | C24 | H12 | H13 | 122.0° | 120.1° |
C19 | C24 | C23 | H25 | 178.9° | 179.2° |
C19 | C24 | C23 | H26 | 61.1° | 60.8° |
C20 | C21 | N22 | H10 | 119.9° | 120.0° |
C20 | C21 | N22 | H11 | 119.9° | 120.0° |
C20 | C21 | N22 | C23 | 52.8° | 61.7° |
C21 | C20 | H8 | H9 | 121.5° | 120.0° |
C20 | C21 | H10 | H11 | 120.3° | 120.0° |
C21 | C20 | C19 | H22 | 48.8° | 62.3° |
C20 | C21 | N22 | H23 | 173.9° | 174.2° |
C24 | C23 | N22 | C21 | 53.4° | 61.7° |
C24 | C23 | N22 | H25 | 120.0° | 120.0° |
C24 | C23 | N22 | H26 | 120.0° | 120.0° |
C23 | C24 | H12 | H13 | 122.0° | 120.0° |
C23 | C24 | C19 | H22 | 49.1° | 62.3° |
C24 | C23 | N22 | H23 | 174.6° | 174.2° |
C24 | C23 | H25 | H26 | 120.0° | 120.0° |
C21 | N22 | C23 | H23 | 121.1° | 124.1° |
N22 | C21 | C20 | H8 | 177.7° | 60.8° |
N22 | C21 | C20 | H9 | 61.3° | 179.2° |
N22 | C21 | H10 | H11 | 120.4° | 120.0° |
C21 | N22 | C23 | H25 | 173.4° | 178.2° |
C21 | N22 | C23 | H26 | 66.5° | 58.3° |
C23 | N22 | C21 | H10 | 67.1° | 58.3° |
C23 | N22 | C21 | H11 | 172.6° | 178.3° |
N22 | C23 | C24 | H12 | 60.4° | 60.8° |
N22 | C23 | C24 | H13 | 178.2° | 179.2° |
N22 | C23 | H25 | H26 | 120.0° | 119.9° |
H2 | C13 | C12 | H17 | 161.1° | 0.1° |
H2 | C13 | C14 | H18 | 33.8° | 24.2° |
H2 | C13 | C14 | H19 | 154.6° | 98.4° |
H3 | C13 | C12 | H17 | 39.1° | 121.3° |
H3 | C13 | C14 | H18 | 88.2° | 145.6° |
H3 | C13 | C14 | H19 | 32.6° | 23.0° |
H4 | C15 | C14 | H18 | 13.7° | 37.6° |
H4 | C15 | C14 | H19 | 134.6° | 85.1° |
H4 | C15 | C16 | H20 | 109.9° | 37.6° |
H4 | C15 | C16 | H21 | 10.8° | 85.1° |
H5 | C15 | C14 | H18 | 108.0° | 161.0° |
H5 | C15 | C14 | H19 | 12.9° | 38.3° |
H5 | C15 | C16 | H20 | 11.8° | 161.1° |
H5 | C15 | C16 | H21 | 132.5° | 38.3° |
H8 | C20 | C21 | H10 | 57.8° | 179.3° |
H8 | C20 | C21 | H11 | 62.4° | 59.2° |
H8 | C20 | C19 | H22 | 70.7° | 177.8° |
H9 | C20 | C21 | H10 | 178.8° | 59.2° |
H9 | C20 | C21 | H11 | 58.6° | 60.8° |
H9 | C20 | C19 | H22 | 168.2° | 57.6° |
H10 | C21 | N22 | H23 | 54.0° | 65.8° |
H11 | C21 | N22 | H23 | 66.2° | 54.2° |
H12 | C24 | C19 | H22 | 168.4° | 177.8° |
H12 | C24 | C23 | H25 | 59.6° | 59.3° |
H12 | C24 | C23 | H26 | 179.6° | 179.2° |
H13 | C24 | C19 | H22 | 70.2° | 57.7° |
H13 | C24 | C23 | H25 | 61.8° | 60.8° |
H13 | C24 | C23 | H26 | 58.3° | 59.2° |
H16 | N11 | C12 | H17 | 90.4° | 146.4° |
H17 | C12 | C16 | H20 | 32.0° | 24.3° |
H17 | C12 | C16 | H21 | 152.7° | 98.3° |
H23 | N22 | C23 | H25 | 65.5° | 54.1° |
H23 | N22 | C23 | H26 | 54.6° | 65.8° |