JXM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
C1 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
C2 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
C3 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
C4 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
C6 | C19 | sing | 1.51Å | 1.52Å | |
C7 | C8 | doub | 1.39Å | 1.38Å | |
C7 | C9 | sing | 1.40Å | 1.50Å | |
C8 | N21 | sing | 1.34Å | 1.39Å | |
C8 | N22 | sing | 1.38Å | 1.43Å | |
C9 | N23 | sing | 1.35Å | 1.41Å | |
C9 | O25 | doub | 1.22Å | 1.22Å | |
C10 | N21 | doub | 1.32Å | 1.31Å | |
C10 | N23 | sing | 1.36Å | 1.42Å | |
C10 | N24 | sing | 1.37Å | 1.41Å | |
C11 | C12 | sing | 1.52Å | 1.53Å | |
C11 | C17 | sing | 1.52Å | 1.54Å | |
C12 | N23 | sing | 1.46Å | 1.48Å | |
C13 | C15 | sing | 1.53Å | 1.52Å | |
C13 | N22 | sing | 1.47Å | 1.51Å | |
C14 | C16 | sing | 1.53Å | 1.53Å | |
C14 | N22 | sing | 1.47Å | 1.49Å | |
C15 | O26 | sing | 1.43Å | 1.42Å | |
C16 | O26 | sing | 1.43Å | 1.43Å | |
C17 | C20 | sing | 1.53Å | 1.52Å | |
C17 | N24 | sing | 1.46Å | 1.48Å | |
C18 | C19 | sing | 1.53Å | 1.53Å | |
C18 | N24 | sing | 1.47Å | 1.48Å | |
C19 | O27 | sing | 1.43Å | 1.42Å | |
C20 | F28 | sing | 1.40Å | 1.34Å | |
C20 | F29 | sing | 1.40Å | 1.36Å | |
C20 | F30 | sing | 1.40Å | 1.36Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
O27 | H27 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C3 | 120.3° | 120.0° |
C1 | C2 | C4 | 119.2° | 120.0° |
C2 | C1 | H1 | 119.8° | 120.0° |
C1 | C2 | H2 | 120.4° | 120.0° |
C1 | C3 | C5 | 120.8° | 120.0° |
C3 | C1 | H1 | 119.9° | 120.0° |
C1 | C3 | H3 | 119.6° | 120.1° |
C2 | C4 | C6 | 121.2° | 120.0° |
C4 | C2 | H2 | 120.4° | 120.0° |
C2 | C4 | H4 | 119.4° | 120.0° |
C3 | C5 | C6 | 119.7° | 120.0° |
C5 | C3 | H3 | 119.6° | 120.0° |
C3 | C5 | H5 | 120.1° | 120.0° |
C4 | C6 | C5 | 118.7° | 120.0° |
C4 | C6 | C19 | 122.1° | 120.0° |
C6 | C4 | H4 | 119.4° | 120.0° |
C5 | C6 | C19 | 119.2° | 120.0° |
C6 | C5 | H5 | 120.2° | 120.0° |
C6 | C19 | C18 | 111.1° | 109.5° |
C6 | C19 | O27 | 109.0° | 109.5° |
C6 | C19 | H19 | 108.1° | 109.5° |
C8 | C7 | C9 | 120.0° | 118.6° |
C7 | C8 | N21 | 119.1° | 119.5° |
C7 | C8 | N22 | 123.6° | 120.3° |
C8 | C7 | H7 | 120.0° | 120.7° |
C7 | C9 | N23 | 115.6° | 119.3° |
C7 | C9 | O25 | 119.6° | 120.3° |
C9 | C7 | H7 | 120.0° | 120.7° |
N21 | C8 | N22 | 117.2° | 120.2° |
C8 | N21 | C10 | 124.2° | 121.7° |
C8 | N22 | C13 | 118.7° | 121.0° |
C8 | N22 | C14 | 122.0° | 120.9° |
N23 | C9 | O25 | 124.8° | 120.4° |
C9 | N23 | C10 | 121.2° | 119.7° |
C9 | N23 | C12 | 118.1° | 118.2° |
N21 | C10 | N23 | 119.7° | 121.0° |
N21 | C10 | N24 | 120.2° | 118.1° |
N23 | C10 | N24 | 120.1° | 120.8° |
C10 | N23 | C12 | 120.6° | 122.0° |
C10 | N24 | C17 | 122.1° | 121.7° |
C10 | N24 | C18 | 121.3° | 119.2° |
C12 | C11 | C17 | 110.5° | 112.1° |
C11 | C12 | N23 | 111.8° | 113.0° |
C12 | C11 | H111 | 109.2° | 109.0° |
C12 | C11 | H112 | 109.2° | 108.9° |
C11 | C12 | H121 | 108.9° | 108.7° |
C11 | C12 | H122 | 108.9° | 108.7° |
C11 | C17 | C20 | 112.1° | 109.1° |
C11 | C17 | N24 | 110.2° | 111.0° |
C17 | C11 | H111 | 109.2° | 109.0° |
C17 | C11 | H112 | 109.2° | 108.9° |
C11 | C17 | H17 | 108.2° | 109.1° |
N23 | C12 | H121 | 108.9° | 108.8° |
N23 | C12 | H122 | 108.9° | 108.8° |
C15 | C13 | N22 | 110.7° | 108.4° |
C13 | C15 | O26 | 107.3° | 109.2° |
C15 | C13 | H131 | 109.2° | 109.7° |
C15 | C13 | H132 | 109.2° | 109.7° |
C13 | C15 | H151 | 110.0° | 109.5° |
C13 | C15 | H152 | 110.0° | 109.5° |
C13 | N22 | C14 | 114.6° | 118.0° |
N22 | C13 | H131 | 109.2° | 109.7° |
N22 | C13 | H132 | 109.2° | 109.7° |
C16 | C14 | N22 | 111.5° | 108.4° |
C14 | C16 | O26 | 110.0° | 109.2° |
C16 | C14 | H141 | 109.0° | 109.7° |
C16 | C14 | H142 | 108.9° | 109.7° |
C14 | C16 | H161 | 109.3° | 109.5° |
C14 | C16 | H162 | 109.3° | 109.5° |
N22 | C14 | H141 | 108.9° | 109.7° |
N22 | C14 | H142 | 109.0° | 109.6° |
C15 | O26 | C16 | 113.0° | 114.2° |
O26 | C15 | H151 | 110.0° | 109.6° |
O26 | C15 | H152 | 110.0° | 109.5° |
O26 | C16 | H161 | 109.3° | 109.5° |
O26 | C16 | H162 | 109.4° | 109.5° |
C20 | C17 | N24 | 108.7° | 109.2° |
C17 | C20 | F28 | 109.4° | 109.5° |
C17 | C20 | F29 | 113.9° | 109.5° |
C17 | C20 | F30 | 110.6° | 109.5° |
C20 | C17 | H17 | 108.5° | 109.1° |
C17 | N24 | C18 | 116.6° | 119.2° |
N24 | C17 | H17 | 109.1° | 109.2° |
C19 | C18 | N24 | 112.1° | 109.4° |
C18 | C19 | O27 | 111.3° | 109.5° |
C18 | C19 | H19 | 107.9° | 109.5° |
C19 | C18 | H181 | 108.8° | 109.5° |
C19 | C18 | H182 | 108.8° | 109.5° |
N24 | C18 | H181 | 108.8° | 109.5° |
N24 | C18 | H182 | 108.8° | 109.4° |
O27 | C19 | H19 | 109.4° | 109.4° |
C19 | O27 | H27 | 109.5° | 114.0° |
F28 | C20 | F29 | 106.7° | 109.5° |
F28 | C20 | F30 | 107.9° | 109.5° |
F29 | C20 | F30 | 108.1° | 109.5° |
H111 | C11 | H112 | 109.5° | 108.9° |
H121 | C12 | H122 | 109.4° | 108.6° |
H131 | C13 | H132 | 109.5° | 109.7° |
H151 | C15 | H152 | 109.5° | 109.6° |
H141 | C14 | H142 | 109.5° | 109.7° |
H161 | C16 | H162 | 109.5° | 109.6° |
H181 | C18 | H182 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C3 | H1 | 180.0° | 179.7° |
C1 | C2 | C4 | H2 | 180.0° | 180.0° |
C2 | C1 | C3 | C5 | 0.2° | 0.0° |
C1 | C2 | C4 | C6 | 0.2° | 0.0° |
C2 | C1 | C3 | H3 | 179.8° | 180.0° |
C1 | C2 | C4 | H4 | 179.8° | 179.9° |
C3 | C1 | C2 | C4 | 0.3° | 0.0° |
C1 | C3 | C5 | H3 | 180.0° | 180.0° |
C1 | C3 | C5 | C6 | 0.0° | 0.1° |
C3 | C1 | C2 | H2 | 179.7° | 180.0° |
C1 | C3 | C5 | H5 | 180.0° | 179.9° |
C2 | C4 | C6 | H4 | 180.0° | 180.0° |
C2 | C4 | C6 | C5 | 0.0° | 0.1° |
C2 | C4 | C6 | C19 | 179.6° | 179.9° |
C4 | C2 | C1 | H1 | 179.7° | 179.7° |
C3 | C5 | C6 | C4 | 0.1° | 0.1° |
C3 | C5 | C6 | H5 | 180.0° | 179.8° |
C3 | C5 | C6 | C19 | 179.8° | 180.0° |
C5 | C3 | C1 | H1 | 179.8° | 179.7° |
C4 | C6 | C5 | C19 | 179.6° | 179.9° |
C4 | C6 | C19 | C18 | 88.6° | 95.0° |
C4 | C6 | C19 | O27 | 34.4° | 145.0° |
C6 | C4 | C2 | H2 | 179.8° | 180.0° |
C4 | C6 | C5 | H5 | 179.9° | 179.9° |
C4 | C6 | C19 | H19 | 153.2° | 25.1° |
C5 | C6 | C19 | C18 | 91.8° | 84.9° |
C5 | C6 | C19 | O27 | 145.2° | 35.1° |
C6 | C5 | C3 | H3 | 180.0° | 179.9° |
C5 | C6 | C4 | H4 | 180.0° | 179.9° |
C5 | C6 | C19 | H19 | 26.4° | 155.1° |
C6 | C19 | C18 | O27 | 121.7° | 120.0° |
C6 | C19 | C18 | H19 | 118.3° | 120.0° |
C6 | C19 | C18 | N24 | 158.0° | 179.7° |
C6 | C19 | O27 | H19 | 117.9° | 120.0° |
C19 | C6 | C4 | H4 | 0.4° | 0.0° |
C19 | C6 | C5 | H5 | 0.2° | 0.2° |
C6 | C19 | C18 | H181 | 37.6° | 60.3° |
C6 | C19 | C18 | H182 | 81.6° | 59.7° |
C6 | C19 | O27 | H27 | 180.0° | 64.2° |
C8 | C7 | C9 | H7 | 180.0° | 179.7° |
C7 | C8 | N21 | N22 | 179.8° | 180.0° |
C8 | C7 | C9 | N23 | 0.4° | 1.0° |
C8 | C7 | C9 | O25 | 180.0° | 179.0° |
C7 | C8 | N21 | C10 | 1.5° | 0.6° |
C7 | C8 | N22 | C13 | 179.7° | 151.9° |
C7 | C8 | N22 | C14 | 25.2° | 28.1° |
C9 | C7 | C8 | N21 | 0.5° | 1.6° |
C9 | C7 | C8 | N22 | 179.2° | 178.5° |
C7 | C9 | N23 | O25 | 179.5° | 180.0° |
C7 | C9 | N23 | C10 | 1.1° | 4.5° |
C7 | C9 | N23 | C12 | 179.3° | 173.7° |
C8 | N21 | C10 | N23 | 2.1° | 3.0° |
C8 | N21 | C10 | N24 | 177.9° | 175.0° |
N21 | C8 | N22 | C13 | 0.1° | 28.0° |
N21 | C8 | N22 | C14 | 154.6° | 152.0° |
N21 | C8 | C7 | H7 | 179.5° | 178.8° |
N22 | C8 | N21 | C10 | 178.3° | 179.4° |
C8 | N22 | C13 | C15 | 155.4° | 129.5° |
C8 | N22 | C13 | C14 | 156.3° | 180.0° |
C8 | N22 | C14 | C16 | 160.7° | 129.5° |
N22 | C8 | C7 | H7 | 0.8° | 1.2° |
C8 | N22 | C13 | H131 | 84.4° | 110.8° |
C8 | N22 | C13 | H132 | 35.2° | 9.8° |
C8 | N22 | C14 | H141 | 40.4° | 9.7° |
C8 | N22 | C14 | H142 | 79.0° | 110.8° |
C9 | N23 | C10 | N21 | 1.9° | 5.6° |
C9 | N23 | C10 | C12 | 179.6° | 178.2° |
C9 | N23 | C10 | N24 | 178.1° | 172.4° |
C9 | N23 | C12 | C11 | 154.6° | 157.2° |
N23 | C9 | C7 | H7 | 179.6° | 178.7° |
C9 | N23 | C12 | H121 | 85.0° | 36.2° |
C9 | N23 | C12 | H122 | 34.3° | 81.9° |
O25 | C9 | N23 | C10 | 179.4° | 175.5° |
O25 | C9 | N23 | C12 | 0.2° | 6.3° |
O25 | C9 | C7 | H7 | 0.0° | 1.3° |
N21 | C10 | N23 | N24 | 180.0° | 177.9° |
N21 | C10 | N23 | C12 | 178.5° | 172.6° |
N21 | C10 | N24 | C17 | 179.8° | 167.0° |
N21 | C10 | N24 | C18 | 0.6° | 13.1° |
C10 | N23 | C12 | C11 | 25.8° | 24.6° |
N23 | C10 | N24 | C17 | 0.2° | 15.0° |
N23 | C10 | N24 | C18 | 179.4° | 164.9° |
C10 | N23 | C12 | H121 | 94.6° | 145.6° |
C10 | N23 | C12 | H122 | 146.2° | 96.3° |
C10 | N24 | C17 | C11 | 27.6° | 34.4° |
N24 | C10 | N23 | C12 | 1.5° | 9.5° |
C10 | N24 | C17 | C20 | 95.6° | 154.8° |
C10 | N24 | C17 | C18 | 179.6° | 179.9° |
C10 | N24 | C18 | C19 | 98.5° | 96.3° |
C10 | N24 | C17 | H17 | 146.3° | 85.9° |
C10 | N24 | C18 | H181 | 21.9° | 23.7° |
C10 | N24 | C18 | H182 | 141.1° | 143.7° |
C12 | C11 | C17 | H111 | 120.1° | 120.7° |
C12 | C11 | C17 | H112 | 120.2° | 120.6° |
C11 | C12 | N23 | H121 | 120.4° | 120.9° |
C11 | C12 | N23 | H122 | 120.4° | 120.9° |
C12 | C11 | C17 | C20 | 67.9° | 168.1° |
C12 | C11 | C17 | N24 | 53.4° | 47.7° |
C12 | C11 | H111 | H112 | 119.5° | 118.7° |
C11 | C12 | H121 | H122 | 118.9° | 118.2° |
C12 | C11 | C17 | H17 | 172.5° | 72.7° |
C17 | C11 | C12 | N23 | 52.9° | 43.4° |
C11 | C17 | C20 | N24 | 122.1° | 121.6° |
C11 | C17 | C20 | H17 | 119.4° | 119.2° |
C11 | C17 | N24 | H17 | 118.7° | 120.3° |
C11 | C17 | N24 | C18 | 152.7° | 145.5° |
C11 | C17 | C20 | F28 | 52.7° | 64.6° |
C11 | C17 | C20 | F29 | 66.6° | 175.5° |
C11 | C17 | C20 | F30 | 171.4° | 55.4° |
C17 | C11 | H111 | H112 | 119.5° | 118.7° |
C17 | C11 | C12 | H121 | 67.4° | 164.4° |
C17 | C11 | C12 | H122 | 173.3° | 77.5° |
N23 | C12 | C11 | H111 | 67.2° | 164.2° |
N23 | C12 | C11 | H112 | 173.1° | 77.2° |
N23 | C12 | H121 | H122 | 118.9° | 118.3° |
C15 | C13 | N22 | H131 | 120.2° | 119.7° |
C15 | C13 | N22 | H132 | 120.2° | 119.7° |
C15 | C13 | N22 | C14 | 48.3° | 50.5° |
C13 | C15 | O26 | H151 | 119.7° | 119.9° |
C13 | C15 | O26 | H152 | 119.7° | 119.9° |
C13 | C15 | O26 | C16 | 66.6° | 62.6° |
C15 | C13 | H131 | H132 | 119.4° | 120.6° |
C13 | C15 | H151 | H152 | 121.0° | 120.1° |
C13 | N22 | C14 | C16 | 43.9° | 50.5° |
N22 | C13 | C15 | O26 | 56.8° | 52.3° |
N22 | C13 | H131 | H132 | 119.4° | 120.5° |
N22 | C13 | C15 | H151 | 62.9° | 67.7° |
N22 | C13 | C15 | H152 | 176.4° | 172.2° |
C13 | N22 | C14 | H141 | 164.2° | 170.3° |
C13 | N22 | C14 | H142 | 76.4° | 69.2° |
C16 | C14 | N22 | H141 | 120.3° | 119.7° |
C16 | C14 | N22 | H142 | 120.3° | 119.7° |
C14 | C16 | O26 | C15 | 63.0° | 62.6° |
C14 | C16 | O26 | H161 | 120.1° | 119.9° |
C14 | C16 | O26 | H162 | 120.1° | 119.9° |
C16 | C14 | H141 | H142 | 119.1° | 120.5° |
C14 | C16 | H161 | H162 | 119.7° | 120.1° |
N22 | C14 | C16 | O26 | 49.0° | 52.3° |
C14 | N22 | C13 | H131 | 71.9° | 69.2° |
C14 | N22 | C13 | H132 | 168.5° | 170.3° |
N22 | C14 | H141 | H142 | 119.1° | 120.5° |
N22 | C14 | C16 | H161 | 169.1° | 172.2° |
N22 | C14 | C16 | H162 | 71.1° | 67.6° |
O26 | C15 | C13 | H131 | 63.4° | 67.4° |
O26 | C15 | C13 | H132 | 176.9° | 172.0° |
O26 | C15 | H151 | H152 | 121.0° | 120.2° |
C15 | O26 | C16 | H161 | 176.9° | 177.5° |
C15 | O26 | C16 | H162 | 57.1° | 57.3° |
C16 | O26 | C15 | H151 | 53.0° | 57.3° |
C16 | O26 | C15 | H152 | 173.7° | 177.5° |
O26 | C16 | C14 | H141 | 169.3° | 172.0° |
O26 | C16 | C14 | H142 | 71.3° | 67.4° |
O26 | C16 | H161 | H162 | 119.8° | 120.1° |
C20 | C17 | N24 | H17 | 118.1° | 119.2° |
C20 | C17 | N24 | C18 | 84.1° | 25.1° |
C17 | C20 | F28 | F29 | 123.7° | 120.0° |
C17 | C20 | F28 | F30 | 120.3° | 120.0° |
C17 | C20 | F29 | F30 | 123.3° | 120.0° |
C20 | C17 | C11 | H111 | 172.0° | 71.2° |
C20 | C17 | C11 | H112 | 52.3° | 47.5° |
C17 | N24 | C18 | C19 | 81.9° | 83.8° |
N24 | C17 | C20 | F28 | 174.8° | 57.0° |
N24 | C17 | C20 | F29 | 55.5° | 63.0° |
N24 | C17 | C20 | F30 | 66.5° | 177.0° |
N24 | C17 | C11 | H111 | 66.8° | 168.4° |
N24 | C17 | C11 | H112 | 173.5° | 72.9° |
C17 | N24 | C18 | H181 | 157.7° | 156.2° |
C17 | N24 | C18 | H182 | 38.5° | 36.2° |
C19 | C18 | N24 | H181 | 120.4° | 120.0° |
C19 | C18 | N24 | H182 | 120.4° | 120.0° |
C18 | C19 | O27 | H19 | 119.1° | 120.0° |
C19 | C18 | H181 | H182 | 118.8° | 120.1° |
C18 | C19 | O27 | H27 | 57.1° | 55.7° |
N24 | C18 | C19 | O27 | 36.4° | 60.3° |
N24 | C18 | C19 | H19 | 83.7° | 59.7° |
C18 | N24 | C17 | H17 | 34.1° | 94.2° |
N24 | C18 | H181 | H182 | 118.8° | 120.0° |
O27 | C19 | C18 | H181 | 84.0° | 59.7° |
O27 | C19 | C18 | H182 | 156.8° | 179.7° |
F28 | C20 | F29 | F30 | 115.8° | 120.0° |
F28 | C20 | C17 | H17 | 66.7° | 176.2° |
F29 | C20 | C17 | H17 | 173.9° | 56.3° |
F30 | C20 | C17 | H17 | 52.0° | 63.8° |
H1 | C1 | C2 | H2 | 0.3° | 0.3° |
H1 | C1 | C3 | H3 | 0.2° | 0.2° |
H2 | C2 | C4 | H4 | 0.2° | 0.0° |
H3 | C3 | C5 | H5 | 0.0° | 0.1° |
H19 | C19 | C18 | H181 | 156.0° | 179.7° |
H19 | C19 | C18 | H182 | 36.8° | 60.3° |
H19 | C19 | O27 | H27 | 62.1° | 175.8° |
H111 | C11 | C12 | H121 | 172.4° | 74.8° |
H111 | C11 | C12 | H122 | 53.1° | 43.2° |
H111 | C11 | C17 | H17 | 52.4° | 48.0° |
H112 | C11 | C12 | H121 | 52.7° | 43.8° |
H112 | C11 | C12 | H122 | 66.6° | 161.9° |
H112 | C11 | C17 | H17 | 67.3° | 166.7° |
H131 | C13 | C15 | H151 | 176.9° | 172.6° |
H131 | C13 | C15 | H152 | 56.2° | 52.5° |
H132 | C13 | C15 | H151 | 57.3° | 52.1° |
H132 | C13 | C15 | H152 | 63.4° | 68.1° |
H141 | C14 | C16 | H161 | 70.6° | 68.1° |
H141 | C14 | C16 | H162 | 49.2° | 52.1° |
H142 | C14 | C16 | H161 | 48.8° | 52.5° |
H142 | C14 | C16 | H162 | 168.6° | 172.7° |