H43
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | C18 | doub | 1.36Å | 1.38Å | Aromatic |
C19 | C20 | sing | 1.41Å | 1.39Å | Aromatic |
C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
C21 | C20 | sing | 1.41Å | 1.39Å | Aromatic |
C21 | C22 | doub | 1.36Å | 1.39Å | Aromatic |
C20 | C15 | doub | 1.42Å | 1.35Å | Aromatic |
C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
C17 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
C15 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.41Å | 1.38Å | Aromatic |
C23 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
C14 | C13 | sing | 1.51Å | 1.52Å | |
C13 | C24 | sing | 1.53Å | 1.55Å | |
C13 | N12 | sing | 1.47Å | 1.43Å | |
N12 | C11 | sing | 1.47Å | 1.48Å | |
C11 | C10 | sing | 1.54Å | 1.34Å | |
C11 | C25 | sing | 1.55Å | 1.64Å | |
C10 | N9 | sing | 1.48Å | 1.57Å | |
N9 | C26 | sing | 1.48Å | 1.59Å | |
N9 | C8 | sing | 1.40Å | 1.49Å | |
C27 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
C25 | C26 | sing | 1.55Å | 1.34Å | |
C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
C28 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
O1 | C2 | doub | 1.21Å | 1.25Å | |
C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
C5 | C4 | sing | 1.51Å | 1.57Å | |
C2 | O3 | sing | 1.34Å | 1.26Å | |
C2 | C4 | sing | 1.51Å | 1.55Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
N12 | H1 | sing | 1.01Å | 1.00Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C24 | H243 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
C26 | H261 | sing | 1.09Å | 1.10Å | |
C26 | H262 | sing | 1.09Å | 1.10Å | |
C28 | H281 | sing | 1.08Å | 1.08Å | |
C4 | H042 | sing | 1.09Å | 1.10Å | |
C4 | H041 | sing | 1.09Å | 1.10Å | |
C6 | H061 | sing | 1.08Å | 1.08Å | |
C7 | H071 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C18 | H181 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C25 | H252 | sing | 1.09Å | 1.10Å | |
C25 | H251 | sing | 1.09Å | 1.10Å | |
C27 | H271 | sing | 1.08Å | 1.08Å | |
O3 | H2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | C19 | C20 | 120.8° | 119.6° |
C19 | C18 | C17 | 119.1° | 121.0° |
C19 | C18 | H181 | 120.4° | 119.4° |
C18 | C19 | H191 | 119.6° | 120.3° |
C19 | C20 | C21 | 119.4° | 121.3° |
C19 | C20 | C15 | 119.6° | 119.4° |
C20 | C19 | H191 | 119.6° | 120.1° |
C18 | C17 | C16 | 120.0° | 121.0° |
C18 | C17 | H171 | 120.0° | 119.5° |
C17 | C18 | H181 | 120.5° | 119.5° |
C20 | C21 | C22 | 120.0° | 119.6° |
C21 | C20 | C15 | 121.0° | 119.4° |
C20 | C21 | H211 | 120.0° | 120.2° |
C21 | C22 | C23 | 118.3° | 121.0° |
C22 | C21 | H211 | 120.0° | 120.1° |
C21 | C22 | H221 | 120.8° | 119.5° |
C20 | C15 | C16 | 120.6° | 119.3° |
C20 | C15 | C14 | 119.8° | 119.4° |
C22 | C23 | C14 | 120.8° | 121.0° |
C23 | C22 | H221 | 120.8° | 119.5° |
C22 | C23 | H231 | 119.6° | 119.5° |
C17 | C16 | C15 | 119.8° | 119.7° |
C16 | C17 | H171 | 120.0° | 119.5° |
C17 | C16 | H161 | 120.1° | 120.2° |
C16 | C15 | C14 | 119.5° | 121.3° |
C15 | C16 | H161 | 120.1° | 120.2° |
C15 | C14 | C23 | 120.0° | 119.6° |
C15 | C14 | C13 | 118.0° | 120.2° |
C23 | C14 | C13 | 121.9° | 120.2° |
C14 | C23 | H231 | 119.6° | 119.5° |
C14 | C13 | C24 | 110.3° | 109.5° |
C14 | C13 | N12 | 108.5° | 109.5° |
C14 | C13 | H131 | 108.9° | 109.5° |
C24 | C13 | N12 | 110.4° | 109.5° |
C24 | C13 | H131 | 108.5° | 109.4° |
C13 | C24 | H243 | 109.5° | 109.5° |
C13 | C24 | H241 | 109.5° | 109.5° |
C13 | C24 | H242 | 109.5° | 109.4° |
C13 | N12 | C11 | 107.1° | 111.0° |
C13 | N12 | H1 | 110.1° | 111.0° |
N12 | C13 | H131 | 110.2° | 109.5° |
N12 | C11 | C10 | 109.3° | 110.7° |
N12 | C11 | C25 | 110.3° | 110.7° |
C11 | N12 | H1 | 110.0° | 111.0° |
N12 | C11 | H111 | 110.8° | 110.6° |
C10 | C11 | C25 | 104.7° | 103.1° |
C11 | C10 | N9 | 104.3° | 107.2° |
C11 | C10 | H102 | 110.8° | 109.9° |
C11 | C10 | H101 | 110.8° | 110.0° |
C10 | C11 | H111 | 113.0° | 110.7° |
C11 | C25 | C26 | 102.2° | 101.6° |
C25 | C11 | H111 | 108.6° | 110.8° |
C11 | C25 | H252 | 111.2° | 111.0° |
C11 | C25 | H251 | 111.2° | 111.0° |
C10 | N9 | C26 | 104.2° | 108.6° |
C10 | N9 | C8 | 107.8° | 111.0° |
N9 | C10 | H102 | 110.7° | 109.8° |
N9 | C10 | H101 | 110.7° | 109.9° |
C26 | N9 | C8 | 112.3° | 111.0° |
N9 | C26 | C25 | 104.9° | 104.8° |
N9 | C26 | H261 | 110.6° | 110.4° |
N9 | C26 | H262 | 110.6° | 110.5° |
N9 | C8 | C27 | 118.4° | 120.1° |
N9 | C8 | C7 | 121.7° | 120.1° |
C8 | C27 | C28 | 120.2° | 119.9° |
C27 | C8 | C7 | 119.9° | 119.8° |
C8 | C27 | H271 | 119.9° | 120.1° |
C27 | C28 | C5 | 120.0° | 120.1° |
C27 | C28 | H281 | 120.0° | 120.0° |
C28 | C27 | H271 | 119.9° | 120.0° |
C25 | C26 | H261 | 110.6° | 110.4° |
C25 | C26 | H262 | 110.6° | 110.4° |
C26 | C25 | H252 | 111.2° | 111.0° |
C26 | C25 | H251 | 111.3° | 111.0° |
C8 | C7 | C6 | 120.1° | 119.9° |
C8 | C7 | H071 | 120.0° | 120.0° |
C28 | C5 | C6 | 119.9° | 120.1° |
C28 | C5 | C4 | 119.7° | 119.9° |
C5 | C28 | H281 | 120.0° | 119.9° |
O1 | C2 | O3 | 118.6° | 120.0° |
O1 | C2 | C4 | 122.1° | 120.0° |
C7 | C6 | C5 | 119.9° | 120.1° |
C7 | C6 | H061 | 120.0° | 120.0° |
C6 | C7 | H071 | 120.0° | 120.1° |
C6 | C5 | C4 | 120.4° | 119.9° |
C5 | C6 | H061 | 120.1° | 119.9° |
C5 | C4 | C2 | 114.6° | 109.5° |
C5 | C4 | H042 | 108.2° | 109.5° |
C5 | C4 | H041 | 108.2° | 109.5° |
O3 | C2 | C4 | 119.2° | 120.0° |
C2 | O3 | H2 | 109.5° | 117.1° |
C2 | C4 | H042 | 108.2° | 109.4° |
C2 | C4 | H041 | 108.2° | 109.5° |
H102 | C10 | H101 | 109.4° | 109.9° |
H243 | C24 | H241 | 109.4° | 109.5° |
H243 | C24 | H242 | 109.5° | 109.5° |
H241 | C24 | H242 | 109.5° | 109.4° |
H261 | C26 | H262 | 109.5° | 110.3° |
H042 | C4 | H041 | 109.5° | 109.5° |
H252 | C25 | H251 | 109.5° | 110.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | C19 | C20 | H191 | 180.0° | 179.7° |
C19 | C18 | C17 | H181 | 180.0° | 179.4° |
C18 | C19 | C20 | C21 | 179.6° | 179.9° |
C18 | C19 | C20 | C15 | 0.4° | 0.0° |
C19 | C18 | C17 | C16 | 0.5° | 0.6° |
C19 | C18 | C17 | H171 | 179.5° | 179.9° |
C20 | C19 | C18 | C17 | 0.6° | 0.3° |
C19 | C20 | C21 | C15 | 180.0° | 179.9° |
C19 | C20 | C21 | C22 | 179.6° | 180.0° |
C19 | C20 | C15 | C16 | 0.1° | 0.1° |
C19 | C20 | C15 | C14 | 179.5° | 179.7° |
C19 | C20 | C21 | H211 | 0.4° | 0.1° |
C20 | C19 | C18 | H181 | 179.4° | 179.7° |
C18 | C17 | C16 | H171 | 180.0° | 179.5° |
C18 | C17 | C16 | C15 | 0.2° | 0.5° |
C18 | C17 | C16 | H161 | 179.8° | 179.5° |
C17 | C18 | C19 | H191 | 179.4° | 180.0° |
C20 | C21 | C22 | H211 | 180.0° | 179.9° |
C20 | C21 | C22 | C23 | 0.1° | 0.0° |
C21 | C20 | C15 | C16 | 179.9° | 180.0° |
C21 | C20 | C15 | C14 | 0.4° | 0.2° |
C20 | C21 | C22 | H221 | 180.0° | 180.0° |
C21 | C20 | C19 | H191 | 0.4° | 0.2° |
C22 | C21 | C20 | C15 | 0.4° | 0.1° |
C21 | C22 | C23 | H221 | 180.0° | 180.0° |
C21 | C22 | C23 | C14 | 0.2° | 0.2° |
C21 | C22 | C23 | H231 | 179.8° | 180.0° |
C20 | C15 | C16 | C17 | 0.0° | 0.1° |
C20 | C15 | C16 | C14 | 179.7° | 179.9° |
C20 | C15 | C14 | C23 | 0.2° | 0.5° |
C20 | C15 | C14 | C13 | 179.6° | 179.8° |
C15 | C20 | C21 | H211 | 179.6° | 180.0° |
C20 | C15 | C16 | H161 | 180.0° | 179.8° |
C15 | C20 | C19 | H191 | 179.6° | 179.7° |
C22 | C23 | C14 | C15 | 0.2° | 0.5° |
C22 | C23 | C14 | H231 | 180.0° | 179.7° |
C22 | C23 | C14 | C13 | 179.9° | 179.7° |
C23 | C22 | C21 | H211 | 180.0° | 180.0° |
C17 | C16 | C15 | H161 | 180.0° | 179.9° |
C17 | C16 | C15 | C14 | 179.6° | 180.0° |
C16 | C17 | C18 | H181 | 179.5° | 179.9° |
C16 | C15 | C14 | C23 | 179.8° | 179.7° |
C16 | C15 | C14 | C13 | 0.1° | 0.1° |
C15 | C16 | C17 | H171 | 179.8° | 180.0° |
C15 | C14 | C23 | C13 | 179.7° | 179.8° |
C15 | C14 | C13 | C24 | 162.9° | 85.0° |
C15 | C14 | C13 | N12 | 76.1° | 155.0° |
C15 | C14 | C13 | H131 | 43.9° | 35.0° |
C14 | C15 | C16 | H161 | 0.4° | 0.0° |
C15 | C14 | C23 | H231 | 179.9° | 179.8° |
C23 | C14 | C13 | C24 | 16.8° | 94.8° |
C23 | C14 | C13 | N12 | 104.2° | 25.3° |
C23 | C14 | C13 | H131 | 135.8° | 145.3° |
C14 | C23 | C22 | H221 | 179.8° | 179.8° |
C14 | C13 | C24 | N12 | 119.9° | 120.1° |
C14 | C13 | C24 | H131 | 119.2° | 120.0° |
C14 | C13 | N12 | H131 | 119.2° | 120.0° |
C14 | C13 | N12 | C11 | 157.1° | 155.0° |
C14 | C13 | N12 | H1 | 83.3° | 81.1° |
C14 | C13 | C24 | H243 | 180.0° | 180.0° |
C14 | C13 | C24 | H241 | 60.0° | 59.9° |
C14 | C13 | C24 | H242 | 60.0° | 60.0° |
C13 | C14 | C23 | H231 | 0.1° | 0.0° |
C24 | C13 | N12 | H131 | 119.8° | 119.9° |
C24 | C13 | N12 | C11 | 81.9° | 85.0° |
C24 | C13 | N12 | H1 | 37.7° | 39.0° |
C13 | C24 | H243 | H241 | 120.0° | 120.0° |
C13 | C24 | H243 | H242 | 120.0° | 120.0° |
C13 | C24 | H241 | H242 | 120.0° | 119.9° |
C13 | N12 | C11 | H1 | 119.6° | 123.9° |
C13 | N12 | C11 | C10 | 122.3° | 155.0° |
C13 | N12 | C11 | C25 | 123.1° | 91.4° |
N12 | C13 | C24 | H243 | 60.1° | 60.0° |
N12 | C13 | C24 | H241 | 179.9° | 180.0° |
N12 | C13 | C24 | H242 | 59.9° | 60.1° |
C13 | N12 | C11 | H111 | 2.8° | 31.8° |
N12 | C11 | C10 | C25 | 118.2° | 118.4° |
N12 | C11 | C10 | H111 | 123.9° | 123.1° |
N12 | C11 | C25 | H111 | 121.6° | 123.1° |
N12 | C11 | C10 | N9 | 85.1° | 140.6° |
N12 | C11 | C25 | C26 | 70.5° | 154.0° |
N12 | C11 | C10 | H102 | 34.1° | 21.3° |
N12 | C11 | C10 | H101 | 155.8° | 99.9° |
C11 | N12 | C13 | H131 | 37.9° | 35.0° |
N12 | C11 | C25 | H252 | 170.7° | 35.9° |
N12 | C11 | C25 | H251 | 48.3° | 87.9° |
C10 | C11 | C25 | H111 | 120.9° | 118.5° |
C11 | C10 | N9 | H102 | 119.2° | 119.4° |
C11 | C10 | N9 | H101 | 119.2° | 119.6° |
C11 | C10 | N9 | C26 | 12.8° | 1.0° |
C11 | C10 | N9 | C8 | 132.3° | 123.2° |
C10 | C11 | C25 | C26 | 47.0° | 35.7° |
C11 | C10 | H102 | H101 | 122.4° | 121.3° |
C10 | C11 | N12 | H1 | 118.1° | 81.1° |
C10 | C11 | C25 | H252 | 71.9° | 82.4° |
C10 | C11 | C25 | H251 | 165.8° | 153.7° |
C25 | C11 | C10 | N9 | 33.1° | 22.3° |
C11 | C25 | C26 | N9 | 35.6° | 37.1° |
C11 | C25 | C26 | H252 | 118.8° | 118.0° |
C11 | C25 | C26 | H251 | 118.8° | 118.1° |
C25 | C11 | C10 | H102 | 152.3° | 97.1° |
C25 | C11 | C10 | H101 | 86.1° | 141.7° |
C25 | C11 | N12 | H1 | 3.5° | 32.5° |
C11 | C25 | C26 | H261 | 83.6° | 81.8° |
C11 | C25 | C26 | H262 | 154.9° | 156.0° |
C11 | C25 | H252 | H251 | 123.3° | 123.8° |
C10 | N9 | C26 | C8 | 116.4° | 122.2° |
C10 | N9 | C8 | C27 | 38.6° | 144.0° |
C10 | N9 | C26 | C25 | 17.8° | 24.2° |
C10 | N9 | C8 | C7 | 141.6° | 36.3° |
N9 | C10 | H102 | H101 | 122.3° | 121.0° |
C10 | N9 | C26 | H261 | 101.4° | 94.7° |
C10 | N9 | C26 | H262 | 137.1° | 143.0° |
N9 | C10 | C11 | H111 | 151.1° | 96.3° |
C26 | N9 | C8 | C27 | 152.8° | 23.2° |
N9 | C26 | C25 | H261 | 119.3° | 118.9° |
N9 | C26 | C25 | H262 | 119.3° | 118.9° |
C26 | N9 | C8 | C7 | 27.4° | 157.1° |
C26 | N9 | C10 | H102 | 132.0° | 120.4° |
C26 | N9 | C10 | H101 | 106.4° | 118.5° |
N9 | C26 | H261 | H262 | 122.1° | 122.3° |
N9 | C26 | C25 | H252 | 83.2° | 81.0° |
N9 | C26 | C25 | H251 | 154.5° | 155.1° |
N9 | C8 | C27 | C7 | 179.8° | 179.7° |
N9 | C8 | C27 | C28 | 180.0° | 179.7° |
C8 | N9 | C26 | C25 | 98.5° | 146.4° |
N9 | C8 | C7 | C6 | 179.9° | 180.0° |
C8 | N9 | C10 | H102 | 108.5° | 117.4° |
C8 | N9 | C10 | H101 | 13.0° | 3.7° |
C8 | N9 | C26 | H261 | 142.2° | 27.5° |
C8 | N9 | C26 | H262 | 20.7° | 94.8° |
N9 | C8 | C7 | H071 | 0.1° | 0.1° |
N9 | C8 | C27 | H271 | 0.0° | 0.3° |
C8 | C27 | C28 | H271 | 180.0° | 179.4° |
C8 | C27 | C28 | C5 | 0.2° | 0.6° |
C27 | C8 | C7 | C6 | 0.2° | 0.3° |
C8 | C27 | C28 | H281 | 179.8° | 179.8° |
C27 | C8 | C7 | H071 | 179.8° | 179.8° |
C28 | C27 | C8 | C7 | 0.2° | 0.6° |
C27 | C28 | C5 | H281 | 180.0° | 179.6° |
C27 | C28 | C5 | C6 | 0.2° | 0.3° |
C27 | C28 | C5 | C4 | 179.7° | 179.7° |
C25 | C26 | H261 | H262 | 122.1° | 122.2° |
C26 | C25 | C11 | H111 | 167.9° | 82.8° |
C26 | C25 | H252 | H251 | 123.4° | 123.9° |
C8 | C7 | C6 | H071 | 180.0° | 179.9° |
C8 | C7 | C6 | C5 | 0.2° | 0.0° |
C8 | C7 | C6 | H061 | 179.8° | 179.9° |
C7 | C8 | C27 | H271 | 179.8° | 179.9° |
C28 | C5 | C6 | C7 | 0.2° | 0.0° |
C28 | C5 | C6 | C4 | 179.9° | 179.9° |
C28 | C5 | C4 | C2 | 15.6° | 90.1° |
C28 | C5 | C4 | H042 | 105.2° | 29.9° |
C28 | C5 | C4 | H041 | 136.3° | 149.9° |
C28 | C5 | C6 | H061 | 179.8° | 179.9° |
C5 | C28 | C27 | H271 | 179.8° | 179.9° |
O1 | C2 | C4 | C5 | 60.2° | 0.0° |
O1 | C2 | O3 | C4 | 179.4° | 180.0° |
O1 | C2 | C4 | H042 | 179.0° | 120.0° |
O1 | C2 | C4 | H041 | 60.5° | 120.0° |
O1 | C2 | O3 | H2 | 0.0° | 0.0° |
C7 | C6 | C5 | H061 | 180.0° | 180.0° |
C7 | C6 | C5 | C4 | 179.7° | 180.0° |
C6 | C5 | C4 | C2 | 164.3° | 90.0° |
C6 | C5 | C28 | H281 | 179.8° | 180.0° |
C6 | C5 | C4 | H042 | 74.9° | 150.0° |
C6 | C5 | C4 | H041 | 43.6° | 30.0° |
C5 | C6 | C7 | H071 | 179.8° | 179.9° |
C5 | C4 | C2 | O3 | 120.4° | 180.0° |
C5 | C4 | C2 | H042 | 120.8° | 120.0° |
C5 | C4 | C2 | H041 | 120.7° | 120.0° |
C4 | C5 | C28 | H281 | 0.3° | 0.1° |
C5 | C4 | H042 | H041 | 117.7° | 120.1° |
C4 | C5 | C6 | H061 | 0.3° | 0.0° |
O3 | C2 | C4 | H042 | 0.3° | 60.0° |
O3 | C2 | C4 | H041 | 118.8° | 60.0° |
C2 | C4 | H042 | H041 | 117.7° | 120.0° |
C4 | C2 | O3 | H2 | 179.4° | 180.0° |
H102 | C10 | C11 | H111 | 89.7° | 144.4° |
H101 | C10 | C11 | H111 | 31.9° | 23.2° |
H1 | N12 | C13 | H131 | 157.5° | 158.9° |
H1 | N12 | C11 | H111 | 116.8° | 155.8° |
H131 | C13 | C24 | H243 | 60.7° | 60.0° |
H131 | C13 | C24 | H241 | 59.2° | 60.1° |
H131 | C13 | C24 | H242 | 179.2° | 180.0° |
H171 | C17 | C16 | H161 | 0.2° | 0.1° |
H171 | C17 | C18 | H181 | 0.5° | 0.5° |
H211 | C21 | C22 | H221 | 0.0° | 0.0° |
H221 | C22 | C23 | H231 | 0.2° | 0.0° |
H243 | C24 | H241 | H242 | 120.0° | 120.0° |
H261 | C26 | C25 | H252 | 157.5° | 160.2° |
H261 | C26 | C25 | H251 | 35.2° | 36.3° |
H262 | C26 | C25 | H252 | 36.1° | 38.0° |
H262 | C26 | C25 | H251 | 86.3° | 85.9° |
H281 | C28 | C27 | H271 | 0.2° | 0.3° |
H061 | C6 | C7 | H071 | 0.2° | 0.0° |
H111 | C11 | C25 | H252 | 49.1° | 159.1° |
H111 | C11 | C25 | H251 | 73.2° | 35.2° |
H181 | C18 | C19 | H191 | 0.6° | 0.6° |