R99
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O7 | doub | 1.21Å | 1.23Å | |
C1 | O6 | sing | 1.34Å | 1.33Å | |
C1 | C2 | sing | 1.51Å | 1.50Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C2 | C3 | sing | 1.53Å | 1.55Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
C3 | O8 | sing | 1.43Å | 1.43Å | |
C3 | C4 | sing | 1.51Å | 1.50Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
O8 | HO8 | sing | 0.97Å | 0.95Å | |
C4 | O9 | doub | 1.21Å | 1.23Å | |
C4 | N5 | sing | 1.35Å | 1.37Å | |
N5 | C10 | sing | 1.46Å | 1.48Å | |
N5 | HN5 | sing | 0.97Å | 1.00Å | |
C10 | C12 | sing | 1.53Å | 1.54Å | |
C10 | C11 | sing | 1.51Å | 1.49Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C12 | C13 | sing | 1.53Å | 1.54Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C13 | C14 | sing | 1.51Å | 1.52Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
C14 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
C18 | H181 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C11 | N20 | sing | 1.35Å | 1.36Å | |
C11 | O26 | doub | 1.21Å | 1.24Å | |
N20 | C21 | sing | 1.47Å | 1.46Å | |
N20 | H20 | sing | 0.97Å | 1.00Å | |
C21 | C22 | sing | 1.53Å | 1.52Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C22 | C23 | sing | 1.53Å | 1.52Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C23 | C25 | sing | 1.53Å | 1.52Å | |
C23 | C24 | sing | 1.53Å | 1.54Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C25 | H251 | sing | 1.09Å | 1.10Å | |
C25 | H252 | sing | 1.09Å | 1.10Å | |
C25 | H253 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
C24 | H243 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O7 | C1 | O6 | 118.8° | 120.0° |
O7 | C1 | C2 | 122.0° | 120.0° |
O6 | C1 | C2 | 118.8° | 120.0° |
C1 | O6 | HO6 | 109.5° | 117.0° |
C1 | C2 | C3 | 111.1° | 109.4° |
C1 | C2 | H21 | 108.9° | 109.4° |
C1 | C2 | H22 | 109.0° | 109.4° |
C3 | C2 | H21 | 108.9° | 109.5° |
C3 | C2 | H22 | 108.9° | 109.5° |
C2 | C3 | O8 | 113.0° | 109.5° |
C2 | C3 | C4 | 112.3° | 109.5° |
C2 | C3 | H31 | 105.7° | 109.5° |
H21 | C2 | H22 | 110.0° | 109.5° |
O8 | C3 | C4 | 111.7° | 109.5° |
O8 | C3 | H31 | 106.4° | 109.5° |
C3 | O8 | HO8 | 109.5° | 114.0° |
C4 | C3 | H31 | 107.2° | 109.5° |
C3 | C4 | O9 | 118.9° | 120.0° |
C3 | C4 | N5 | 119.3° | 120.0° |
O9 | C4 | N5 | 121.7° | 120.0° |
C4 | N5 | C10 | 122.5° | 120.0° |
C4 | N5 | HN5 | 118.8° | 120.0° |
C10 | N5 | HN5 | 118.8° | 120.1° |
N5 | C10 | C12 | 110.9° | 109.5° |
N5 | C10 | C11 | 107.6° | 109.5° |
N5 | C10 | H101 | 109.7° | 109.5° |
C12 | C10 | C11 | 109.2° | 109.4° |
C12 | C10 | H101 | 108.2° | 109.5° |
C10 | C12 | C13 | 112.6° | 109.4° |
C10 | C12 | H121 | 108.4° | 109.5° |
C10 | C12 | H122 | 108.4° | 109.5° |
C11 | C10 | H101 | 111.4° | 109.5° |
C10 | C11 | N20 | 112.4° | 120.0° |
C10 | C11 | O26 | 124.8° | 120.0° |
C13 | C12 | H121 | 108.4° | 109.4° |
C13 | C12 | H122 | 108.4° | 109.5° |
C12 | C13 | C14 | 111.8° | 109.5° |
C12 | C13 | H131 | 108.7° | 109.5° |
C12 | C13 | H132 | 108.7° | 109.5° |
H121 | C12 | H122 | 110.5° | 109.5° |
C14 | C13 | H131 | 108.7° | 109.4° |
C14 | C13 | H132 | 108.7° | 109.5° |
C13 | C14 | C15 | 118.4° | 120.1° |
C13 | C14 | C19 | 123.1° | 120.0° |
H131 | C13 | H132 | 110.3° | 109.4° |
C15 | C14 | C19 | 118.5° | 120.0° |
C14 | C15 | C16 | 120.9° | 120.0° |
C14 | C15 | H151 | 119.6° | 120.0° |
C14 | C19 | C18 | 120.9° | 120.0° |
C14 | C19 | H191 | 119.5° | 120.0° |
C16 | C15 | H151 | 119.6° | 120.0° |
C15 | C16 | C17 | 120.0° | 120.0° |
C15 | C16 | H161 | 120.0° | 120.0° |
C17 | C16 | H161 | 120.0° | 120.0° |
C16 | C17 | C18 | 119.7° | 120.0° |
C16 | C17 | H171 | 120.2° | 120.0° |
C18 | C17 | H171 | 120.1° | 120.0° |
C17 | C18 | C19 | 120.1° | 120.0° |
C17 | C18 | H181 | 120.0° | 120.0° |
C19 | C18 | H181 | 120.0° | 120.0° |
C18 | C19 | H191 | 119.5° | 120.1° |
N20 | C11 | O26 | 121.9° | 120.0° |
C11 | N20 | C21 | 116.5° | 120.0° |
C11 | N20 | H20 | 121.7° | 120.0° |
C21 | N20 | H20 | 121.8° | 120.0° |
N20 | C21 | C22 | 107.3° | 109.4° |
N20 | C21 | H211 | 110.2° | 109.4° |
N20 | C21 | H212 | 110.2° | 109.5° |
C22 | C21 | H211 | 110.2° | 109.5° |
C22 | C21 | H212 | 110.2° | 109.5° |
C21 | C22 | C23 | 111.7° | 109.5° |
C21 | C22 | H221 | 108.7° | 109.5° |
C21 | C22 | H222 | 108.7° | 109.5° |
H211 | C21 | H212 | 108.7° | 109.5° |
C23 | C22 | H221 | 108.7° | 109.4° |
C23 | C22 | H222 | 108.7° | 109.5° |
C22 | C23 | C25 | 108.6° | 109.4° |
C22 | C23 | C24 | 110.7° | 109.5° |
C22 | C23 | H231 | 109.0° | 109.4° |
H221 | C22 | H222 | 110.2° | 109.5° |
C25 | C23 | C24 | 108.5° | 109.5° |
C25 | C23 | H231 | 111.1° | 109.4° |
C23 | C25 | H251 | 109.5° | 109.4° |
C23 | C25 | H252 | 109.4° | 109.4° |
C23 | C25 | H253 | 109.5° | 109.5° |
C24 | C23 | H231 | 109.0° | 109.5° |
C23 | C24 | H241 | 109.5° | 109.5° |
C23 | C24 | H242 | 109.4° | 109.5° |
C23 | C24 | H243 | 109.5° | 109.5° |
H251 | C25 | H252 | 109.5° | 109.5° |
H251 | C25 | H253 | 109.5° | 109.5° |
H252 | C25 | H253 | 109.5° | 109.5° |
H241 | C24 | H242 | 109.5° | 109.5° |
H241 | C24 | H243 | 109.5° | 109.5° |
H242 | C24 | H243 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O7 | C1 | O6 | C2 | 173.0° | 180.0° |
O7 | C1 | O6 | HO6 | 0.0° | 0.0° |
O7 | C1 | C2 | C3 | 137.3° | 0.0° |
O7 | C1 | C2 | H21 | 102.7° | 120.0° |
O7 | C1 | C2 | H22 | 17.3° | 120.0° |
O6 | C1 | C2 | C3 | 49.9° | 180.0° |
O6 | C1 | C2 | H21 | 70.1° | 60.0° |
O6 | C1 | C2 | H22 | 169.9° | 60.0° |
C2 | C1 | O6 | HO6 | 173.0° | 180.0° |
C1 | C2 | C3 | H21 | 120.0° | 119.9° |
C1 | C2 | C3 | H22 | 120.0° | 120.0° |
C1 | C2 | H21 | H22 | 119.4° | 119.9° |
C1 | C2 | C3 | O8 | 48.2° | 65.0° |
C1 | C2 | C3 | C4 | 175.7° | 175.0° |
C1 | C2 | C3 | H31 | 67.8° | 55.0° |
C3 | C2 | H21 | H22 | 119.3° | 120.1° |
C2 | C3 | O8 | C4 | 127.8° | 120.0° |
C2 | C3 | O8 | H31 | 115.5° | 120.0° |
C2 | C3 | C4 | H31 | 115.6° | 120.0° |
C2 | C3 | O8 | HO8 | 180.0° | 59.9° |
C2 | C3 | C4 | O9 | 85.1° | 115.0° |
C2 | C3 | C4 | N5 | 91.0° | 64.8° |
H21 | C2 | C3 | O8 | 168.2° | 55.0° |
H21 | C2 | C3 | C4 | 64.4° | 65.0° |
H21 | C2 | C3 | H31 | 52.2° | 175.0° |
H22 | C2 | C3 | O8 | 71.9° | 175.1° |
H22 | C2 | C3 | C4 | 55.6° | 55.1° |
H22 | C2 | C3 | H31 | 172.2° | 64.9° |
O8 | C3 | C4 | H31 | 116.2° | 120.0° |
O8 | C3 | C4 | O9 | 146.7° | 5.0° |
O8 | C3 | C4 | N5 | 37.2° | 175.2° |
C4 | C3 | O8 | HO8 | 52.2° | 60.1° |
C3 | C4 | O9 | N5 | 176.0° | 179.8° |
C3 | C4 | N5 | C10 | 177.6° | 179.7° |
C3 | C4 | N5 | HN5 | 2.4° | 0.2° |
H31 | C3 | O8 | HO8 | 64.5° | 180.0° |
H31 | C3 | C4 | O9 | 30.5° | 125.0° |
H31 | C3 | C4 | N5 | 153.4° | 55.2° |
O9 | C4 | N5 | C10 | 1.6° | 0.1° |
O9 | C4 | N5 | HN5 | 178.4° | 180.0° |
C4 | N5 | C10 | HN5 | 180.0° | 179.9° |
C4 | N5 | C10 | C12 | 146.5° | 85.0° |
C4 | N5 | C10 | C11 | 94.3° | 155.1° |
C4 | N5 | C10 | H101 | 27.1° | 35.1° |
N5 | C10 | C12 | C11 | 118.4° | 120.0° |
N5 | C10 | C12 | H101 | 120.3° | 120.1° |
N5 | C10 | C11 | H101 | 120.3° | 120.0° |
N5 | C10 | C12 | C13 | 81.9° | 65.0° |
N5 | C10 | C12 | H121 | 158.1° | 175.0° |
N5 | C10 | C12 | H122 | 38.1° | 54.9° |
N5 | C10 | C11 | N20 | 62.8° | 180.0° |
N5 | C10 | C11 | O26 | 128.0° | 0.0° |
HN5 | N5 | C10 | C12 | 33.6° | 95.0° |
HN5 | N5 | C10 | C11 | 85.7° | 25.0° |
HN5 | N5 | C10 | H101 | 153.0° | 145.0° |
C12 | C10 | C11 | H101 | 119.4° | 120.0° |
C10 | C12 | C13 | H121 | 120.0° | 120.0° |
C10 | C12 | C13 | H122 | 120.0° | 120.0° |
C10 | C12 | H121 | H122 | 118.7° | 120.0° |
C10 | C12 | C13 | C14 | 68.0° | 180.0° |
C10 | C12 | C13 | H131 | 172.0° | 60.0° |
C10 | C12 | C13 | H132 | 52.0° | 60.0° |
C12 | C10 | C11 | N20 | 176.8° | 60.0° |
C12 | C10 | C11 | O26 | 7.6° | 120.0° |
C11 | C10 | C12 | C13 | 159.7° | 175.0° |
C11 | C10 | C12 | H121 | 39.7° | 55.0° |
C11 | C10 | C12 | H122 | 80.3° | 65.0° |
C10 | C11 | N20 | O26 | 169.5° | 180.0° |
C10 | C11 | N20 | C21 | 166.7° | 180.0° |
C10 | C11 | N20 | H20 | 13.4° | 0.0° |
H101 | C10 | C12 | C13 | 38.4° | 55.0° |
H101 | C10 | C12 | H121 | 81.6° | 64.9° |
H101 | C10 | C12 | H122 | 158.4° | 175.0° |
H101 | C10 | C11 | N20 | 57.4° | 60.0° |
H101 | C10 | C11 | O26 | 111.8° | 120.0° |
C13 | C12 | H121 | H122 | 118.7° | 120.0° |
C12 | C13 | C14 | H131 | 120.0° | 120.0° |
C12 | C13 | C14 | H132 | 120.0° | 120.1° |
C12 | C13 | H131 | H132 | 119.1° | 120.0° |
C12 | C13 | C14 | C15 | 153.8° | 89.9° |
C12 | C13 | C14 | C19 | 27.2° | 90.2° |
H121 | C12 | C13 | C14 | 52.0° | 60.0° |
H121 | C12 | C13 | H131 | 68.0° | 180.0° |
H121 | C12 | C13 | H132 | 172.0° | 60.0° |
H122 | C12 | C13 | C14 | 172.0° | 60.0° |
H122 | C12 | C13 | H131 | 52.0° | 60.0° |
H122 | C12 | C13 | H132 | 68.0° | 179.9° |
C14 | C13 | H131 | H132 | 119.0° | 120.0° |
C13 | C14 | C15 | C19 | 179.0° | 179.8° |
C13 | C14 | C15 | C16 | 179.7° | 180.0° |
C13 | C14 | C15 | H151 | 0.3° | 0.0° |
C13 | C14 | C19 | C18 | 179.9° | 180.0° |
C13 | C14 | C19 | H191 | 0.1° | 0.1° |
H131 | C13 | C14 | C15 | 86.2° | 30.0° |
H131 | C13 | C14 | C19 | 92.8° | 149.8° |
H132 | C13 | C14 | C15 | 33.8° | 150.0° |
H132 | C13 | C14 | C19 | 147.2° | 29.8° |
C14 | C15 | C16 | H151 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.0° | 0.0° |
C14 | C15 | C16 | H161 | 179.9° | 180.0° |
C15 | C14 | C19 | C18 | 1.2° | 0.2° |
C15 | C14 | C19 | H191 | 178.8° | 179.7° |
C19 | C14 | C15 | C16 | 0.7° | 0.2° |
C19 | C14 | C15 | H151 | 179.3° | 179.8° |
C14 | C19 | C18 | C17 | 0.8° | 0.1° |
C14 | C19 | C18 | H191 | 180.0° | 179.9° |
C14 | C19 | C18 | H181 | 179.2° | 180.0° |
C15 | C16 | C17 | H161 | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 0.4° | 0.2° |
C15 | C16 | C17 | H171 | 179.6° | 179.9° |
H151 | C15 | C16 | C17 | 179.9° | 180.0° |
H151 | C15 | C16 | H161 | 0.1° | 0.0° |
C16 | C17 | C18 | H171 | 180.0° | 179.8° |
C16 | C17 | C18 | C19 | 0.1° | 0.3° |
C16 | C17 | C18 | H181 | 180.0° | 179.8° |
H161 | C16 | C17 | C18 | 179.6° | 179.7° |
H161 | C16 | C17 | H171 | 0.4° | 0.1° |
C17 | C18 | C19 | H181 | 180.0° | 180.0° |
C17 | C18 | C19 | H191 | 179.1° | 180.0° |
H171 | C17 | C18 | C19 | 179.9° | 179.9° |
H171 | C17 | C18 | H181 | 0.0° | 0.1° |
H181 | C18 | C19 | H191 | 0.8° | 0.1° |
C11 | N20 | C21 | H20 | 180.0° | 179.9° |
C11 | N20 | C21 | C22 | 108.0° | 180.0° |
C11 | N20 | C21 | H211 | 132.0° | 60.1° |
C11 | N20 | C21 | H212 | 12.0° | 60.0° |
O26 | C11 | N20 | C21 | 2.9° | 0.1° |
O26 | C11 | N20 | H20 | 177.1° | 180.0° |
N20 | C21 | C22 | H211 | 120.0° | 119.9° |
N20 | C21 | C22 | H212 | 120.0° | 120.0° |
N20 | C21 | H211 | H212 | 120.8° | 120.0° |
N20 | C21 | C22 | C23 | 161.6° | 180.0° |
N20 | C21 | C22 | H221 | 41.6° | 60.1° |
N20 | C21 | C22 | H222 | 78.4° | 60.0° |
H20 | N20 | C21 | C22 | 72.0° | 0.0° |
H20 | N20 | C21 | H211 | 48.0° | 120.0° |
H20 | N20 | C21 | H212 | 168.0° | 120.0° |
C22 | C21 | H211 | H212 | 120.9° | 120.1° |
C21 | C22 | C23 | H221 | 120.0° | 120.0° |
C21 | C22 | C23 | H222 | 120.0° | 120.0° |
C21 | C22 | H221 | H222 | 119.1° | 120.1° |
C21 | C22 | C23 | C25 | 178.0° | 65.0° |
C21 | C22 | C23 | C24 | 59.0° | 175.0° |
C21 | C22 | C23 | H231 | 60.9° | 55.0° |
H211 | C21 | C22 | C23 | 78.4° | 60.1° |
H211 | C21 | C22 | H221 | 161.7° | NaN° |
H211 | C21 | C22 | H222 | 41.6° | 59.9° |
H212 | C21 | C22 | C23 | 41.6° | 60.0° |
H212 | C21 | C22 | H221 | 78.4° | 59.9° |
H212 | C21 | C22 | H222 | 161.6° | 180.0° |
C23 | C22 | H221 | H222 | 119.1° | 120.0° |
C22 | C23 | C25 | C24 | 120.3° | 120.0° |
C22 | C23 | C25 | H231 | 119.8° | 119.9° |
C22 | C23 | C24 | H231 | 119.8° | 120.0° |
C22 | C23 | C25 | H251 | 180.0° | 60.0° |
C22 | C23 | C25 | H252 | 60.0° | 180.0° |
C22 | C23 | C25 | H253 | 60.0° | 60.0° |
C22 | C23 | C24 | H241 | 180.0° | 60.0° |
C22 | C23 | C24 | H242 | 60.0° | 60.0° |
C22 | C23 | C24 | H243 | 60.0° | 180.0° |
H221 | C22 | C23 | C25 | 58.0° | 175.0° |
H221 | C22 | C23 | C24 | 61.0° | 55.0° |
H221 | C22 | C23 | H231 | 179.1° | 65.0° |
H222 | C22 | C23 | C25 | 62.0° | 55.0° |
H222 | C22 | C23 | C24 | 179.0° | 65.0° |
H222 | C22 | C23 | H231 | 59.1° | 175.0° |
C25 | C23 | C24 | H231 | 121.1° | 120.0° |
C23 | C25 | H251 | H252 | 120.0° | 119.9° |
C23 | C25 | H251 | H253 | 120.0° | 120.0° |
C23 | C25 | H252 | H253 | 120.0° | 120.0° |
C25 | C23 | C24 | H241 | 61.0° | 60.0° |
C25 | C23 | C24 | H242 | 179.0° | 180.0° |
C25 | C23 | C24 | H243 | 59.0° | 60.0° |
C24 | C23 | C25 | H251 | 59.6° | 60.0° |
C24 | C23 | C25 | H252 | 60.4° | 59.9° |
C24 | C23 | C25 | H253 | 179.6° | 180.0° |
C23 | C24 | H241 | H242 | 120.0° | 120.0° |
C23 | C24 | H241 | H243 | 120.0° | 120.1° |
C23 | C24 | H242 | H243 | 120.0° | 120.0° |
H231 | C23 | C25 | H251 | 60.2° | 179.9° |
H231 | C23 | C25 | H252 | 179.8° | 60.1° |
H231 | C23 | C25 | H253 | 59.8° | 59.9° |
H231 | C23 | C24 | H241 | 60.2° | 180.0° |
H231 | C23 | C24 | H242 | 59.8° | 60.0° |
H231 | C23 | C24 | H243 | 179.8° | 60.0° |
H251 | C25 | H252 | H253 | 120.0° | 120.1° |
H241 | C24 | H242 | H243 | 120.0° | 120.0° |