76V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C11 | sing | 1.53Å | 1.52Å | |
C10 | O3 | sing | 1.45Å | 1.46Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C11 | H113 | sing | 1.09Å | 1.10Å | |
C9 | O2 | doub | 1.21Å | 1.23Å | |
C9 | O3 | sing | 1.34Å | 1.40Å | |
C9 | C2 | sing | 1.51Å | 1.54Å | |
C3 | C2 | sing | 1.53Å | 1.54Å | |
C3 | O1 | sing | 1.43Å | 2.41Å | |
C3 | C4 | sing | 1.51Å | 1.52Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C2 | O1 | sing | 1.43Å | 1.44Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C4 | O4 | doub | 1.21Å | 1.24Å | |
C4 | N1 | sing | 1.35Å | 1.34Å | |
N1 | C5 | sing | 1.46Å | 1.50Å | |
N1 | HN1 | sing | 0.97Å | 1.00Å | |
C5 | C6 | sing | 1.51Å | 1.57Å | |
C5 | C12 | sing | 1.53Å | 1.59Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | O5 | doub | 1.21Å | 1.23Å | |
C6 | N2 | sing | 1.35Å | 1.34Å | |
C12 | C14 | sing | 1.53Å | 1.57Å | |
C12 | C13 | sing | 1.53Å | 1.56Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C14 | C15 | sing | 1.53Å | 1.54Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C13 | H133 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C15 | H153 | sing | 1.09Å | 1.10Å | |
N2 | C7 | sing | 1.47Å | 1.49Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
C7 | C8 | sing | 1.51Å | 1.55Å | |
C7 | C16 | sing | 1.53Å | 1.59Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C8 | O7 | sing | 1.34Å | 1.22Å | |
C8 | O6 | doub | 1.21Å | 1.36Å | |
O7 | HO7 | sing | 0.97Å | 0.95Å | |
C16 | C18 | sing | 1.53Å | 1.56Å | |
C16 | C17 | sing | 1.53Å | 1.55Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C18 | C19 | sing | 1.53Å | 1.54Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C17 | H173 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C19 | H193 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | C10 | O3 | 108.7° | 109.5° |
C11 | C10 | H101 | 109.9° | 109.5° |
C11 | C10 | H102 | 109.7° | 109.5° |
C10 | C11 | H111 | 109.5° | 109.5° |
C10 | C11 | H112 | 109.5° | 109.5° |
C10 | C11 | H113 | 109.5° | 109.5° |
O3 | C10 | H101 | 109.9° | 109.5° |
O3 | C10 | H102 | 109.7° | 109.5° |
C10 | O3 | C9 | 119.1° | 120.0° |
H101 | C10 | H102 | 108.9° | 109.4° |
H111 | C11 | H112 | 109.5° | 109.4° |
H111 | C11 | H113 | 109.4° | 109.5° |
H112 | C11 | H113 | 109.5° | 109.5° |
O2 | C9 | O3 | 126.2° | 120.0° |
O2 | C9 | C2 | 121.3° | 120.0° |
O3 | C9 | C2 | 112.5° | 120.0° |
C9 | C2 | C3 | 112.6° | 117.8° |
C9 | C2 | O1 | 110.7° | 117.7° |
C9 | C2 | H2 | 105.9° | 115.7° |
C2 | C3 | O1 | 34.6° | 57.6° |
C2 | C3 | C4 | 115.1° | 117.8° |
C2 | C3 | H3 | 137.2° | 117.8° |
C3 | C2 | O1 | 107.8° | 57.7° |
C3 | C2 | H2 | 108.9° | 117.8° |
O1 | C3 | C4 | 94.7° | 117.8° |
O1 | C3 | H3 | 156.0° | 117.8° |
C3 | O1 | C2 | 37.5° | 64.7° |
C4 | C3 | H3 | 105.0° | 115.7° |
C3 | C4 | O4 | 119.6° | 120.0° |
C3 | C4 | N1 | 116.8° | 120.0° |
O1 | C2 | H2 | 110.9° | 117.8° |
O4 | C4 | N1 | 123.7° | 120.0° |
C4 | N1 | C5 | 122.6° | 120.0° |
C4 | N1 | HN1 | 118.7° | 120.0° |
C5 | N1 | HN1 | 118.7° | 120.0° |
N1 | C5 | C6 | 107.8° | 109.5° |
N1 | C5 | C12 | 108.8° | 109.5° |
N1 | C5 | H5 | 112.4° | 109.5° |
C6 | C5 | C12 | 113.2° | 109.4° |
C6 | C5 | H5 | 107.9° | 109.5° |
C5 | C6 | O5 | 121.5° | 120.0° |
C5 | C6 | N2 | 116.3° | 120.0° |
C12 | C5 | H5 | 106.9° | 109.4° |
C5 | C12 | C14 | 113.9° | 109.5° |
C5 | C12 | C13 | 111.6° | 109.5° |
C5 | C12 | H12 | 104.0° | 109.5° |
O5 | C6 | N2 | 122.1° | 120.0° |
C6 | N2 | C7 | 123.0° | 120.0° |
C6 | N2 | HN2 | 118.5° | 120.0° |
C14 | C12 | C13 | 106.9° | 109.5° |
C14 | C12 | H12 | 109.0° | 109.5° |
C12 | C14 | C15 | 115.4° | 109.5° |
C12 | C14 | H141 | 106.2° | 109.5° |
C12 | C14 | H142 | 107.6° | 109.4° |
C13 | C12 | H12 | 111.4° | 109.5° |
C12 | C13 | H131 | 109.5° | 109.5° |
C12 | C13 | H132 | 109.5° | 109.5° |
C12 | C13 | H133 | 109.5° | 109.5° |
C15 | C14 | H141 | 106.2° | 109.5° |
C15 | C14 | H142 | 107.5° | 109.5° |
C14 | C15 | H151 | 109.5° | 109.5° |
C14 | C15 | H152 | 109.5° | 109.4° |
C14 | C15 | H153 | 109.5° | 109.4° |
H141 | C14 | H142 | 114.2° | 109.4° |
H131 | C13 | H132 | 109.5° | 109.5° |
H131 | C13 | H133 | 109.5° | 109.4° |
H132 | C13 | H133 | 109.4° | 109.5° |
H151 | C15 | H152 | 109.5° | 109.5° |
H151 | C15 | H153 | 109.5° | 109.5° |
H152 | C15 | H153 | 109.5° | 109.5° |
C7 | N2 | HN2 | 118.5° | 120.0° |
N2 | C7 | C8 | 105.8° | 109.4° |
N2 | C7 | C16 | 108.2° | 109.5° |
N2 | C7 | H7 | 114.9° | 109.5° |
C8 | C7 | C16 | 115.5° | 109.5° |
C8 | C7 | H7 | 107.7° | 109.5° |
C7 | C8 | O7 | 123.3° | 120.0° |
C7 | C8 | O6 | 114.3° | 120.0° |
C16 | C7 | H7 | 105.1° | 109.5° |
C7 | C16 | C18 | 112.7° | 109.5° |
C7 | C16 | C17 | 113.0° | 109.4° |
C7 | C16 | H16 | 103.5° | 109.4° |
O7 | C8 | O6 | 122.4° | 120.0° |
C8 | O7 | HO7 | 109.5° | 120.0° |
C18 | C16 | C17 | 105.5° | 109.5° |
C18 | C16 | H16 | 111.3° | 109.5° |
C16 | C18 | C19 | 115.5° | 109.5° |
C16 | C18 | H181 | 106.1° | 109.5° |
C16 | C18 | H182 | 107.5° | 109.5° |
C17 | C16 | H16 | 110.9° | 109.4° |
C16 | C17 | H171 | 109.5° | 109.5° |
C16 | C17 | H172 | 109.5° | 109.5° |
C16 | C17 | H173 | 109.5° | 109.5° |
C19 | C18 | H181 | 106.1° | 109.5° |
C19 | C18 | H182 | 107.6° | 109.5° |
C18 | C19 | H191 | 109.5° | 109.4° |
C18 | C19 | H192 | 109.5° | 109.5° |
C18 | C19 | H193 | 109.5° | 109.5° |
H181 | C18 | H182 | 114.3° | 109.4° |
H171 | C17 | H172 | 109.5° | 109.5° |
H171 | C17 | H173 | 109.4° | 109.4° |
H172 | C17 | H173 | 109.5° | 109.4° |
H191 | C19 | H192 | 109.5° | 109.4° |
H191 | C19 | H193 | 109.5° | 109.5° |
H192 | C19 | H193 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | C10 | O3 | H101 | 120.3° | 120.0° |
C11 | C10 | O3 | H102 | 120.0° | 120.0° |
C11 | C10 | H101 | H102 | 120.2° | 120.0° |
C10 | C11 | H111 | H112 | 120.0° | 120.0° |
C10 | C11 | H111 | H113 | 120.0° | 120.1° |
C10 | C11 | H112 | H113 | 120.0° | 120.0° |
C11 | C10 | O3 | C9 | 108.3° | 179.9° |
O3 | C10 | H101 | H102 | 120.2° | 120.0° |
O3 | C10 | C11 | H111 | 0.0° | 60.0° |
O3 | C10 | C11 | H112 | 120.0° | 60.0° |
O3 | C10 | C11 | H113 | 120.0° | 180.0° |
C10 | O3 | C9 | O2 | 3.8° | 0.1° |
C10 | O3 | C9 | C2 | 176.6° | 180.0° |
H101 | C10 | C11 | H111 | 120.3° | 60.1° |
H101 | C10 | C11 | H112 | 0.3° | 180.0° |
H101 | C10 | C11 | H113 | 119.7° | 60.0° |
H101 | C10 | O3 | C9 | 12.0° | 60.0° |
H102 | C10 | C11 | H111 | 120.0° | 180.0° |
H102 | C10 | C11 | H112 | 120.0° | 60.0° |
H102 | C10 | C11 | H113 | 0.0° | 60.0° |
H102 | C10 | O3 | C9 | 131.7° | 60.0° |
H111 | C11 | H112 | H113 | 120.0° | 120.0° |
O2 | C9 | O3 | C2 | 179.6° | 179.9° |
O2 | C9 | C2 | C3 | 130.4° | 113.7° |
O2 | C9 | C2 | O1 | 108.8° | 47.6° |
O2 | C9 | C2 | H2 | 11.4° | 99.3° |
O3 | C9 | C2 | C3 | 49.2° | 66.4° |
O3 | C9 | C2 | O1 | 71.6° | 132.5° |
O3 | C9 | C2 | H2 | 168.1° | 80.6° |
C9 | C2 | C3 | O1 | 122.4° | 106.8° |
C9 | C2 | C3 | H2 | 117.2° | 146.3° |
C9 | C2 | C3 | C4 | 178.9° | 146.3° |
C9 | C2 | C3 | H3 | 20.9° | 0.0° |
C9 | C2 | O1 | H2 | 117.2° | 146.2° |
C2 | C3 | O1 | C4 | 129.1° | 106.9° |
C2 | C3 | O1 | H3 | 85.5° | 106.9° |
C2 | C3 | C4 | H3 | 164.7° | 147.0° |
C3 | C2 | O1 | H2 | 119.2° | 106.9° |
C2 | C3 | C4 | O4 | 62.2° | 112.4° |
C2 | C3 | C4 | N1 | 118.1° | 67.6° |
O1 | C3 | C4 | H3 | 166.2° | 147.0° |
O1 | C3 | C4 | O4 | 91.3° | 46.4° |
O1 | C3 | C4 | N1 | 89.0° | 133.6° |
C4 | C3 | C2 | H2 | 61.7° | 0.0° |
C3 | C4 | O4 | N1 | 179.7° | 180.0° |
C3 | C4 | N1 | C5 | 139.4° | 180.0° |
C3 | C4 | N1 | HN1 | 40.6° | 0.1° |
H3 | C3 | C2 | H2 | 96.3° | 146.3° |
H3 | C3 | C4 | O4 | 102.5° | 100.6° |
H3 | C3 | C4 | N1 | 77.2° | 79.4° |
O4 | C4 | N1 | C5 | 40.9° | 0.0° |
O4 | C4 | N1 | HN1 | 139.2° | 179.9° |
C4 | N1 | C5 | HN1 | 180.0° | 179.9° |
C4 | N1 | C5 | C6 | 86.6° | 155.0° |
C4 | N1 | C5 | C12 | 150.2° | 85.0° |
C4 | N1 | C5 | H5 | 32.1° | 35.0° |
N1 | C5 | C6 | C12 | 120.4° | 120.0° |
N1 | C5 | C6 | H5 | 121.5° | 120.1° |
N1 | C5 | C12 | H5 | 121.5° | 120.0° |
N1 | C5 | C6 | O5 | 0.8° | 0.0° |
N1 | C5 | C6 | N2 | 178.9° | 180.0° |
N1 | C5 | C12 | C14 | 60.3° | 60.0° |
N1 | C5 | C12 | C13 | 60.8° | 60.0° |
N1 | C5 | C12 | H12 | 178.9° | 180.0° |
HN1 | N1 | C5 | C6 | 93.4° | 24.9° |
HN1 | N1 | C5 | C12 | 29.8° | 95.1° |
HN1 | N1 | C5 | H5 | 147.9° | 144.9° |
C6 | C5 | C12 | H5 | 118.6° | 119.9° |
C5 | C6 | O5 | N2 | 179.7° | 180.0° |
C6 | C5 | C12 | C14 | 59.5° | 60.0° |
C6 | C5 | C12 | C13 | 179.3° | 180.0° |
C6 | C5 | C12 | H12 | 59.1° | 60.0° |
C5 | C6 | N2 | C7 | 171.2° | 180.0° |
C5 | C6 | N2 | HN2 | 8.8° | 0.0° |
C12 | C5 | C6 | O5 | 119.6° | 120.0° |
C12 | C5 | C6 | N2 | 60.7° | 60.0° |
C5 | C12 | C14 | C13 | 123.8° | 120.0° |
C5 | C12 | C14 | H12 | 115.6° | 120.0° |
C5 | C12 | C13 | H12 | 115.8° | 120.0° |
C5 | C12 | C14 | C15 | 122.7° | 175.0° |
C5 | C12 | C14 | H141 | 5.4° | 64.9° |
C5 | C12 | C14 | H142 | 117.3° | 55.0° |
C5 | C12 | C13 | H131 | 128.6° | 180.0° |
C5 | C12 | C13 | H132 | 111.4° | 60.0° |
C5 | C12 | C13 | H133 | 8.6° | 60.0° |
H5 | C5 | C6 | O5 | 122.3° | 120.1° |
H5 | C5 | C6 | N2 | 57.4° | 59.9° |
H5 | C5 | C12 | C14 | 178.1° | 180.0° |
H5 | C5 | C12 | C13 | 60.7° | 60.0° |
H5 | C5 | C12 | H12 | 59.5° | 60.0° |
O5 | C6 | N2 | C7 | 8.5° | 0.0° |
O5 | C6 | N2 | HN2 | 171.5° | 180.0° |
C6 | N2 | C7 | HN2 | 180.0° | 180.0° |
C6 | N2 | C7 | C8 | 103.6° | 85.0° |
C6 | N2 | C7 | C16 | 132.2° | 155.0° |
C6 | N2 | C7 | H7 | 15.0° | 35.0° |
C14 | C12 | C13 | H12 | 119.0° | 120.0° |
C12 | C14 | C15 | H141 | 117.3° | 120.0° |
C12 | C14 | C15 | H142 | 120.0° | 120.0° |
C12 | C14 | H141 | H142 | 118.4° | 119.9° |
C14 | C12 | C13 | H131 | 106.2° | 60.0° |
C14 | C12 | C13 | H132 | 13.8° | 180.0° |
C14 | C12 | C13 | H133 | 133.8° | 60.0° |
C12 | C14 | C15 | H151 | 1.4° | 60.0° |
C12 | C14 | C15 | H152 | 118.6° | 60.1° |
C12 | C14 | C15 | H153 | 121.4° | 180.0° |
C13 | C12 | C14 | C15 | 113.5° | 65.1° |
C13 | C12 | C14 | H141 | 129.2° | 55.0° |
C13 | C12 | C14 | H142 | 6.5° | 174.9° |
C12 | C13 | H131 | H132 | 120.0° | 120.0° |
C12 | C13 | H131 | H133 | 120.0° | 120.0° |
C12 | C13 | H132 | H133 | 120.0° | 120.0° |
H12 | C12 | C14 | C15 | 7.1° | 55.0° |
H12 | C12 | C14 | H141 | 110.2° | 175.1° |
H12 | C12 | C14 | H142 | 127.1° | 65.0° |
H12 | C12 | C13 | H131 | 12.9° | 60.0° |
H12 | C12 | C13 | H132 | 132.9° | 60.0° |
H12 | C12 | C13 | H133 | 107.2° | NaN° |
C15 | C14 | H141 | H142 | 118.3° | 120.0° |
C14 | C15 | H151 | H152 | 120.0° | 120.0° |
C14 | C15 | H151 | H153 | 120.0° | 120.0° |
C14 | C15 | H152 | H153 | 120.0° | 119.9° |
H141 | C14 | C15 | H151 | 118.7° | 180.0° |
H141 | C14 | C15 | H152 | 1.3° | 60.0° |
H141 | C14 | C15 | H153 | 121.3° | 60.0° |
H142 | C14 | C15 | H151 | 118.6° | 60.0° |
H142 | C14 | C15 | H152 | 121.4° | 180.0° |
H142 | C14 | C15 | H153 | 1.4° | 60.0° |
H131 | C13 | H132 | H133 | 120.0° | 119.9° |
H151 | C15 | H152 | H153 | 120.0° | 120.1° |
N2 | C7 | C8 | C16 | 119.6° | 120.0° |
N2 | C7 | C8 | H7 | 123.3° | 120.0° |
N2 | C7 | C16 | H7 | 123.3° | 120.0° |
N2 | C7 | C8 | O7 | 0.6° | 180.0° |
N2 | C7 | C8 | O6 | 178.9° | 0.0° |
N2 | C7 | C16 | C18 | 60.9° | 175.0° |
N2 | C7 | C16 | C17 | 179.6° | 65.0° |
N2 | C7 | C16 | H16 | 59.5° | 54.9° |
HN2 | N2 | C7 | C8 | 76.4° | 95.0° |
HN2 | N2 | C7 | C16 | 47.8° | 25.0° |
HN2 | N2 | C7 | H7 | 165.0° | 145.0° |
C8 | C7 | C16 | H7 | 118.4° | 120.0° |
C7 | C8 | O7 | O6 | 179.4° | 180.0° |
C7 | C8 | O7 | HO7 | 179.4° | 180.0° |
C8 | C7 | C16 | C18 | 179.2° | 65.0° |
C8 | C7 | C16 | C17 | 61.3° | 55.0° |
C8 | C7 | C16 | H16 | 58.8° | 174.9° |
C16 | C7 | C8 | O7 | 119.1° | 60.0° |
C16 | C7 | C8 | O6 | 61.5° | 120.0° |
C7 | C16 | C18 | C17 | 123.8° | 120.0° |
C7 | C16 | C18 | H16 | 115.8° | 120.0° |
C7 | C16 | C17 | H16 | 115.7° | 119.9° |
C7 | C16 | C18 | C19 | 132.2° | 175.0° |
C7 | C16 | C18 | H181 | 14.9° | 65.0° |
C7 | C16 | C18 | H182 | 107.8° | 55.0° |
C7 | C16 | C17 | H171 | 169.8° | 60.0° |
C7 | C16 | C17 | H172 | 49.8° | 60.1° |
C7 | C16 | C17 | H173 | 70.3° | 180.0° |
H7 | C7 | C8 | O7 | 123.9° | 60.0° |
H7 | C7 | C8 | O6 | 55.5° | 120.0° |
H7 | C7 | C16 | C18 | 62.4° | 55.0° |
H7 | C7 | C16 | C17 | 57.2° | 175.0° |
H7 | C7 | C16 | H16 | 177.2° | 65.1° |
O6 | C8 | O7 | HO7 | 0.0° | 0.1° |
C18 | C16 | C17 | H16 | 120.7° | 120.1° |
C16 | C18 | C19 | H181 | 117.3° | 120.0° |
C16 | C18 | C19 | H182 | 120.0° | 120.0° |
C16 | C18 | H181 | H182 | 118.3° | 120.0° |
C18 | C16 | C17 | H171 | 46.2° | 180.0° |
C18 | C16 | C17 | H172 | 73.8° | 59.9° |
C18 | C16 | C17 | H173 | 166.2° | 60.0° |
C16 | C18 | C19 | H191 | 4.2° | 180.0° |
C16 | C18 | C19 | H192 | 115.8° | 60.0° |
C16 | C18 | C19 | H193 | 124.2° | 60.0° |
C17 | C16 | C18 | C19 | 104.0° | 65.0° |
C17 | C16 | C18 | H181 | 138.7° | 55.0° |
C17 | C16 | C18 | H182 | 16.0° | 175.0° |
C16 | C17 | H171 | H172 | 120.0° | 120.0° |
C16 | C17 | H171 | H173 | 120.0° | 120.0° |
C16 | C17 | H172 | H173 | 120.1° | 119.9° |
H16 | C16 | C18 | C19 | 16.4° | 55.0° |
H16 | C16 | C18 | H181 | 100.9° | 175.0° |
H16 | C16 | C18 | H182 | 136.4° | 65.0° |
H16 | C16 | C17 | H171 | 74.5° | 59.9° |
H16 | C16 | C17 | H172 | 165.5° | 180.0° |
H16 | C16 | C17 | H173 | 45.5° | 60.1° |
C19 | C18 | H181 | H182 | 118.4° | 120.0° |
C18 | C19 | H191 | H192 | 120.0° | 120.0° |
C18 | C19 | H191 | H193 | 120.0° | 120.0° |
C18 | C19 | H192 | H193 | 120.0° | 120.0° |
H181 | C18 | C19 | H191 | 121.5° | 60.0° |
H181 | C18 | C19 | H192 | 1.4° | 179.9° |
H181 | C18 | C19 | H193 | 118.5° | 60.0° |
H182 | C18 | C19 | H191 | 115.8° | 60.0° |
H182 | C18 | C19 | H192 | 124.2° | 60.0° |
H182 | C18 | C19 | H193 | 4.2° | 180.0° |
H171 | C17 | H172 | H173 | 119.9° | 120.0° |
H191 | C19 | H192 | H193 | 120.0° | 120.0° |