7IN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C3 | sing | 1.43Å | 1.39Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C3 | H31A | sing | 1.09Å | 1.11Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
C4 | N5 | sing | 1.46Å | 1.45Å | |
C4 | C22 | sing | 1.51Å | 1.52Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
N5 | C6 | sing | 1.35Å | 1.41Å | |
N5 | HN5 | sing | 0.97Å | 1.02Å | |
C6 | C7 | sing | 1.51Å | 1.53Å | |
C6 | O21 | doub | 1.21Å | 1.22Å | |
C7 | N8 | sing | 1.46Å | 1.43Å | |
C7 | C19 | sing | 1.53Å | 1.53Å | |
C7 | H7 | sing | 1.09Å | 1.11Å | |
N8 | S9 | sing | 1.66Å | 1.66Å | |
N8 | HN8 | sing | 0.97Å | 1.02Å | |
S9 | C10 | sing | 1.81Å | 1.81Å | |
S9 | O17 | doub | 1.42Å | 1.43Å | |
S9 | O18 | doub | 1.42Å | 1.48Å | |
C10 | C11 | sing | 1.51Å | 1.53Å | |
C10 | H101 | sing | 1.09Å | 1.12Å | |
C10 | H102 | sing | 1.09Å | 1.12Å | |
C11 | C12 | sing | 1.38Å | 1.45Å | Aromatic |
C11 | C16 | doub | 1.38Å | 1.44Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.45Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.10Å | |
C13 | C14 | sing | 1.38Å | 1.44Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.10Å | |
C14 | C15 | doub | 1.38Å | 1.44Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.10Å | |
C15 | C16 | sing | 1.38Å | 1.44Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.10Å | |
C16 | H16 | sing | 1.08Å | 1.10Å | |
C19 | O20 | sing | 1.43Å | 1.41Å | |
C19 | H191 | sing | 1.09Å | 1.11Å | |
C19 | H192 | sing | 1.09Å | 1.11Å | |
O20 | H20 | sing | 0.97Å | 0.95Å | |
C22 | O23 | doub | 1.21Å | 1.21Å | |
C22 | N24 | sing | 1.35Å | 1.39Å | |
N24 | C25 | sing | 1.46Å | 1.45Å | |
N24 | H24 | sing | 0.97Å | 1.02Å | |
C25 | C26 | sing | 1.51Å | 1.53Å | |
C25 | H251 | sing | 1.09Å | 1.12Å | |
C25 | H252 | sing | 1.09Å | 1.12Å | |
C26 | C27 | sing | 1.38Å | 1.44Å | Aromatic |
C26 | C31 | doub | 1.38Å | 1.46Å | Aromatic |
C27 | C28 | doub | 1.38Å | 1.43Å | Aromatic |
C27 | H27 | sing | 1.08Å | 1.10Å | |
C28 | C29 | sing | 1.39Å | 1.46Å | Aromatic |
C28 | H28 | sing | 1.08Å | 1.10Å | |
C29 | C30 | doub | 1.39Å | 1.45Å | Aromatic |
C29 | C32 | sing | 1.48Å | 1.42Å | |
C30 | C31 | sing | 1.38Å | 1.45Å | Aromatic |
C30 | H30 | sing | 1.08Å | 1.10Å | |
C31 | H31 | sing | 1.08Å | 1.10Å | |
C32 | N33 | doub | 1.30Å | 1.35Å | |
C32 | N34 | sing | 1.38Å | 1.35Å | |
N33 | H33 | sing | 0.97Å | 1.02Å | |
N34 | H341 | sing | 0.97Å | 1.02Å | |
N34 | H342 | sing | 0.97Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | O2 | HO2 | 126.7° | 106.8° |
O2 | C3 | C4 | 126.7° | 109.5° |
O2 | C3 | H31A | 106.2° | 109.5° |
O2 | C3 | H32 | 106.1° | 109.4° |
C4 | C3 | H31A | 106.2° | 109.5° |
C4 | C3 | H32 | 106.2° | 109.5° |
C3 | C4 | N5 | 106.4° | 109.5° |
C3 | C4 | C22 | 109.0° | 109.4° |
C3 | C4 | H4 | 112.8° | 109.5° |
H31A | C3 | H32 | 103.3° | 109.5° |
N5 | C4 | C22 | 112.3° | 109.5° |
N5 | C4 | H4 | 109.5° | 109.5° |
C4 | N5 | C6 | 122.2° | 120.0° |
C4 | N5 | HN5 | 120.3° | 120.0° |
C22 | C4 | H4 | 107.0° | 109.4° |
C4 | C22 | O23 | 119.7° | 119.9° |
C4 | C22 | N24 | 114.8° | 120.1° |
C6 | N5 | HN5 | 117.5° | 119.9° |
N5 | C6 | C7 | 116.4° | 120.1° |
N5 | C6 | O21 | 123.0° | 120.0° |
C7 | C6 | O21 | 120.5° | 119.9° |
C6 | C7 | N8 | 115.2° | 109.5° |
C6 | C7 | C19 | 114.6° | 109.4° |
C6 | C7 | H7 | 99.9° | 109.4° |
N8 | C7 | C19 | 103.5° | 109.5° |
N8 | C7 | H7 | 111.7° | 109.5° |
C7 | N8 | S9 | 130.9° | 120.0° |
C7 | N8 | HN8 | 104.8° | 120.0° |
C19 | C7 | H7 | 112.4° | 109.5° |
C7 | C19 | O20 | 107.6° | 109.4° |
C7 | C19 | H191 | 112.9° | 109.5° |
C7 | C19 | H192 | 112.9° | 109.4° |
S9 | N8 | HN8 | 104.8° | 120.0° |
N8 | S9 | C10 | 109.4° | 103.2° |
N8 | S9 | O17 | 104.8° | 102.8° |
N8 | S9 | O18 | 101.4° | 102.8° |
C10 | S9 | O17 | 109.5° | 111.6° |
C10 | S9 | O18 | 115.6° | 111.6° |
S9 | C10 | C11 | 108.6° | 109.5° |
S9 | C10 | H101 | 112.6° | 109.5° |
S9 | C10 | H102 | 112.6° | 109.5° |
O17 | S9 | O18 | 115.1° | 122.1° |
C11 | C10 | H101 | 112.5° | 109.4° |
C11 | C10 | H102 | 112.5° | 109.6° |
C10 | C11 | C12 | 123.2° | 120.0° |
C10 | C11 | C16 | 116.9° | 120.0° |
H101 | C10 | H102 | 97.9° | 109.4° |
C12 | C11 | C16 | 119.8° | 120.0° |
C11 | C12 | C13 | 120.2° | 120.0° |
C11 | C12 | H12 | 120.0° | 120.0° |
C11 | C16 | C15 | 120.0° | 120.0° |
C11 | C16 | H16 | 120.1° | 120.0° |
C13 | C12 | H12 | 119.8° | 120.0° |
C12 | C13 | C14 | 119.0° | 120.0° |
C12 | C13 | H13 | 120.8° | 120.0° |
C14 | C13 | H13 | 120.1° | 120.0° |
C13 | C14 | C15 | 120.9° | 120.0° |
C13 | C14 | H14 | 119.6° | 120.0° |
C15 | C14 | H14 | 119.5° | 120.0° |
C14 | C15 | C16 | 120.1° | 120.0° |
C14 | C15 | H15 | 119.9° | 120.0° |
C16 | C15 | H15 | 120.0° | 120.0° |
C15 | C16 | H16 | 119.9° | 120.0° |
O20 | C19 | H191 | 113.0° | 109.5° |
O20 | C19 | H192 | 113.0° | 109.5° |
C19 | O20 | H20 | 107.5° | 106.8° |
H191 | C19 | H192 | 97.5° | 109.5° |
O23 | C22 | N24 | 125.5° | 120.0° |
C22 | N24 | C25 | 121.5° | 120.0° |
C22 | N24 | H24 | 117.2° | 120.0° |
C25 | N24 | H24 | 121.3° | 120.0° |
N24 | C25 | C26 | 114.8° | 109.5° |
N24 | C25 | H251 | 110.3° | 109.5° |
N24 | C25 | H252 | 110.3° | 109.5° |
C26 | C25 | H251 | 110.2° | 109.4° |
C26 | C25 | H252 | 110.3° | 109.4° |
C25 | C26 | C27 | 118.8° | 119.8° |
C25 | C26 | C31 | 123.4° | 119.9° |
H251 | C25 | H252 | 99.9° | 109.5° |
C27 | C26 | C31 | 117.8° | 120.3° |
C26 | C27 | C28 | 121.0° | 120.1° |
C26 | C27 | H27 | 119.8° | 119.9° |
C26 | C31 | C30 | 122.0° | 120.1° |
C26 | C31 | H31 | 119.4° | 119.9° |
C28 | C27 | H27 | 119.2° | 120.0° |
C27 | C28 | C29 | 121.7° | 119.9° |
C27 | C28 | H28 | 118.0° | 120.0° |
C29 | C28 | H28 | 120.4° | 120.1° |
C28 | C29 | C30 | 118.4° | 119.7° |
C28 | C29 | C32 | 118.9° | 120.1° |
C30 | C29 | C32 | 122.7° | 120.2° |
C29 | C30 | C31 | 119.1° | 119.9° |
C29 | C30 | H30 | 120.6° | 120.0° |
C29 | C32 | N33 | 121.0° | 120.0° |
C29 | C32 | N34 | 125.4° | 120.0° |
C31 | C30 | H30 | 120.3° | 120.1° |
C30 | C31 | H31 | 118.5° | 120.0° |
N33 | C32 | N34 | 113.5° | 120.0° |
C32 | N33 | H33 | 115.0° | 120.0° |
C32 | N34 | H341 | 125.4° | 120.0° |
C32 | N34 | H342 | 106.6° | 120.0° |
H341 | N34 | H342 | 106.6° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C3 | C4 | H31A | 125.3° | 120.1° |
O2 | C3 | C4 | H32 | 125.2° | 120.0° |
O2 | C3 | H31A | H32 | 111.5° | 120.0° |
O2 | C3 | C4 | N5 | 121.0° | 60.0° |
O2 | C3 | C4 | C22 | 0.3° | 60.1° |
O2 | C3 | C4 | H4 | 118.9° | 180.0° |
HO2 | O2 | C3 | C4 | 180.0° | 180.0° |
HO2 | O2 | C3 | H31A | 54.8° | 60.0° |
HO2 | O2 | C3 | H32 | 54.7° | 60.0° |
C4 | C3 | H31A | H32 | 111.5° | 120.0° |
C3 | C4 | N5 | C22 | 119.1° | 120.0° |
C3 | C4 | N5 | H4 | 122.2° | 120.0° |
C3 | C4 | C22 | H4 | 122.2° | 120.0° |
C3 | C4 | N5 | C6 | 179.8° | 90.0° |
C3 | C4 | N5 | HN5 | 0.2° | 90.0° |
C3 | C4 | C22 | O23 | 74.7° | 120.0° |
C3 | C4 | C22 | N24 | 106.3° | 60.0° |
H31A | C3 | C4 | N5 | 4.3° | 180.0° |
H31A | C3 | C4 | C22 | 125.6° | 60.0° |
H31A | C3 | C4 | H4 | 115.8° | 59.9° |
H32 | C3 | C4 | N5 | 113.8° | 60.0° |
H32 | C3 | C4 | C22 | 124.9° | 180.0° |
H32 | C3 | C4 | H4 | 6.3° | 60.0° |
N5 | C4 | C22 | H4 | 120.2° | 120.0° |
C4 | N5 | C6 | HN5 | 180.0° | 180.0° |
C4 | N5 | C6 | C7 | 179.3° | 180.0° |
C4 | N5 | C6 | O21 | 0.2° | 0.0° |
N5 | C4 | C22 | O23 | 42.9° | 0.0° |
N5 | C4 | C22 | N24 | 136.1° | 180.0° |
C22 | C4 | N5 | C6 | 61.1° | 150.0° |
C22 | C4 | N5 | HN5 | 118.9° | 30.0° |
C4 | C22 | O23 | N24 | 178.9° | 179.9° |
C4 | C22 | N24 | C25 | 179.1° | 180.0° |
C4 | C22 | N24 | H24 | 0.9° | 0.0° |
H4 | C4 | N5 | C6 | 57.6° | 30.0° |
H4 | C4 | N5 | HN5 | 122.4° | 150.0° |
H4 | C4 | C22 | O23 | 163.1° | 120.1° |
H4 | C4 | C22 | N24 | 15.9° | 60.0° |
N5 | C6 | C7 | O21 | 179.5° | 180.0° |
N5 | C6 | C7 | N8 | 133.7° | 180.0° |
N5 | C6 | C7 | C19 | 106.4° | 60.0° |
N5 | C6 | C7 | H7 | 13.9° | 60.0° |
HN5 | N5 | C6 | C7 | 0.6° | 0.0° |
HN5 | N5 | C6 | O21 | 179.8° | 180.0° |
C6 | C7 | N8 | C19 | 125.8° | 120.0° |
C6 | C7 | N8 | H7 | 113.0° | 120.0° |
C6 | C7 | C19 | H7 | 113.1° | 119.9° |
C6 | C7 | N8 | S9 | 76.0° | 120.0° |
C6 | C7 | N8 | HN8 | 49.3° | 60.0° |
C6 | C7 | C19 | O20 | 53.8° | 60.1° |
C6 | C7 | C19 | H191 | 71.5° | 60.0° |
C6 | C7 | C19 | H192 | 179.1° | 180.0° |
O21 | C6 | C7 | N8 | 45.8° | 0.0° |
O21 | C6 | C7 | C19 | 74.1° | 120.0° |
O21 | C6 | C7 | H7 | 165.6° | 120.0° |
N8 | C7 | C19 | H7 | 120.7° | 120.1° |
C7 | N8 | S9 | HN8 | 125.2° | 180.0° |
C7 | N8 | S9 | C10 | 58.1° | 60.0° |
C7 | N8 | S9 | O17 | 59.2° | 176.2° |
C7 | N8 | S9 | O18 | 179.2° | 56.2° |
N8 | C7 | C19 | O20 | 180.0° | 60.0° |
N8 | C7 | C19 | H191 | 54.8° | 180.0° |
N8 | C7 | C19 | H192 | 54.7° | 60.0° |
C19 | C7 | N8 | S9 | 158.2° | 120.0° |
C19 | C7 | N8 | HN8 | 76.5° | 60.0° |
C7 | C19 | O20 | H191 | 125.2° | 120.0° |
C7 | C19 | O20 | H192 | 125.3° | 119.9° |
C7 | C19 | H191 | H192 | 118.8° | 119.9° |
C7 | C19 | O20 | H20 | 180.0° | 180.0° |
H7 | C7 | N8 | S9 | 37.1° | 0.0° |
H7 | C7 | N8 | HN8 | 162.3° | 180.0° |
H7 | C7 | C19 | O20 | 59.3° | 180.0° |
H7 | C7 | C19 | H191 | 175.4° | 59.9° |
H7 | C7 | C19 | H192 | 66.0° | 60.1° |
N8 | S9 | C10 | O17 | 114.4° | 109.8° |
N8 | S9 | C10 | O18 | 113.7° | 109.7° |
N8 | S9 | O17 | O18 | 110.5° | 114.3° |
N8 | S9 | C10 | C11 | 175.7° | 180.0° |
N8 | S9 | C10 | H101 | 50.4° | 60.0° |
N8 | S9 | C10 | H102 | 59.0° | 59.9° |
HN8 | N8 | S9 | C10 | 67.1° | 120.0° |
HN8 | N8 | S9 | O17 | 175.6° | 3.8° |
HN8 | N8 | S9 | O18 | 55.5° | 123.8° |
C10 | S9 | O17 | O18 | 132.2° | 135.7° |
S9 | C10 | C11 | H101 | 125.3° | 120.0° |
S9 | C10 | C11 | H102 | 125.3° | 120.1° |
S9 | C10 | H101 | H102 | 118.5° | 120.0° |
S9 | C10 | C11 | C12 | 68.0° | 90.2° |
S9 | C10 | C11 | C16 | 111.9° | 90.0° |
O17 | S9 | C10 | C11 | 70.0° | 70.2° |
O17 | S9 | C10 | H101 | 164.8° | 49.8° |
O17 | S9 | C10 | H102 | 55.3° | 169.7° |
O18 | S9 | C10 | C11 | 62.0° | 70.3° |
O18 | S9 | C10 | H101 | 63.3° | 169.7° |
O18 | S9 | C10 | H102 | 172.7° | 49.8° |
C11 | C10 | H101 | H102 | 118.4° | 120.0° |
C10 | C11 | C12 | C16 | 179.9° | 179.7° |
C10 | C11 | C12 | C13 | 179.8° | 179.8° |
C10 | C11 | C12 | H12 | 0.3° | 0.1° |
C10 | C11 | C16 | C15 | 179.8° | 180.0° |
C10 | C11 | C16 | H16 | 0.2° | 0.0° |
H101 | C10 | C11 | C12 | 166.7° | 29.8° |
H101 | C10 | C11 | C16 | 13.4° | 150.0° |
H102 | C10 | C11 | C12 | 57.3° | 149.7° |
H102 | C10 | C11 | C16 | 122.8° | 30.1° |
C11 | C12 | C13 | H12 | 180.0° | 179.7° |
C11 | C12 | C13 | C14 | 0.1° | 0.4° |
C11 | C12 | C13 | H13 | 179.9° | 179.8° |
C12 | C11 | C16 | C15 | 0.1° | 0.3° |
C12 | C11 | C16 | H16 | 179.9° | 179.7° |
C16 | C11 | C12 | C13 | 0.1° | 0.5° |
C16 | C11 | C12 | H12 | 179.9° | 179.9° |
C11 | C16 | C15 | C14 | 0.0° | 0.1° |
C11 | C16 | C15 | H16 | 180.0° | 180.0° |
C11 | C16 | C15 | H15 | 180.0° | 180.0° |
C12 | C13 | C14 | H13 | 180.0° | 179.8° |
C12 | C13 | C14 | C15 | 0.0° | 0.2° |
C12 | C13 | C14 | H14 | 180.0° | 179.9° |
H12 | C12 | C13 | C14 | 179.9° | 179.9° |
H12 | C12 | C13 | H13 | 0.1° | 0.1° |
C13 | C14 | C15 | H14 | 180.0° | 179.9° |
C13 | C14 | C15 | C16 | 0.0° | 0.1° |
C13 | C14 | C15 | H15 | 179.9° | 180.0° |
H13 | C13 | C14 | C15 | 180.0° | 180.0° |
H13 | C13 | C14 | H14 | 0.0° | 0.1° |
C14 | C15 | C16 | H15 | 180.0° | 179.9° |
C14 | C15 | C16 | H16 | 180.0° | 179.9° |
H14 | C14 | C15 | C16 | 180.0° | 180.0° |
H14 | C14 | C15 | H15 | 0.1° | 0.1° |
H15 | C15 | C16 | H16 | 0.0° | 0.0° |
O20 | C19 | H191 | H192 | 118.9° | 120.1° |
H191 | C19 | O20 | H20 | 54.8° | 60.0° |
H192 | C19 | O20 | H20 | 54.7° | 60.0° |
O23 | C22 | N24 | C25 | 0.2° | 0.1° |
O23 | C22 | N24 | H24 | 179.9° | 179.9° |
C22 | N24 | C25 | H24 | 180.0° | 180.0° |
C22 | N24 | C25 | C26 | 93.9° | 180.0° |
C22 | N24 | C25 | H251 | 140.8° | 60.0° |
C22 | N24 | C25 | H252 | 31.4° | 60.0° |
N24 | C25 | C26 | H251 | 125.3° | 120.0° |
N24 | C25 | C26 | H252 | 125.3° | 120.0° |
N24 | C25 | H251 | H252 | 116.1° | 120.0° |
N24 | C25 | C26 | C27 | 107.6° | 89.9° |
N24 | C25 | C26 | C31 | 72.3° | 90.0° |
H24 | N24 | C25 | C26 | 86.1° | 0.0° |
H24 | N24 | C25 | H251 | 39.1° | 120.0° |
H24 | N24 | C25 | H252 | 148.6° | 120.0° |
C26 | C25 | H251 | H252 | 116.1° | 119.9° |
C25 | C26 | C27 | C31 | 179.9° | 179.9° |
C25 | C26 | C27 | C28 | 179.9° | 179.8° |
C25 | C26 | C27 | H27 | 0.1° | 0.2° |
C25 | C26 | C31 | C30 | 179.9° | 180.0° |
C25 | C26 | C31 | H31 | 0.2° | 0.1° |
H251 | C25 | C26 | C27 | 17.7° | 150.1° |
H251 | C25 | C26 | C31 | 162.4° | 30.1° |
H252 | C25 | C26 | C27 | 127.1° | 30.1° |
H252 | C25 | C26 | C31 | 53.0° | 150.0° |
C26 | C27 | C28 | H27 | 180.0° | 180.0° |
C26 | C27 | C28 | C29 | 0.1° | 0.4° |
C26 | C27 | C28 | H28 | 179.8° | 180.0° |
C27 | C26 | C31 | C30 | 0.0° | 0.1° |
C27 | C26 | C31 | H31 | 179.9° | 180.0° |
C31 | C26 | C27 | C28 | 0.1° | 0.1° |
C31 | C26 | C27 | H27 | 180.0° | 180.0° |
C26 | C31 | C30 | C29 | 0.0° | 0.0° |
C26 | C31 | C30 | H31 | 180.0° | 179.9° |
C26 | C31 | C30 | H30 | 180.0° | 179.9° |
C27 | C28 | C29 | H28 | 179.9° | 179.6° |
C27 | C28 | C29 | C30 | 0.1° | 0.5° |
C27 | C28 | C29 | C32 | 179.9° | 179.8° |
H27 | C27 | C28 | C29 | 179.9° | 179.6° |
H27 | C27 | C28 | H28 | 0.1° | 0.0° |
C28 | C29 | C30 | C32 | 179.9° | 179.7° |
C28 | C29 | C30 | C31 | 0.0° | 0.3° |
C28 | C29 | C30 | H30 | 180.0° | 179.8° |
C28 | C29 | C32 | N33 | 0.3° | 179.7° |
C28 | C29 | C32 | N34 | 179.7° | 0.3° |
H28 | C28 | C29 | C30 | 179.9° | 179.9° |
H28 | C28 | C29 | C32 | 0.2° | 0.2° |
C29 | C30 | C31 | H30 | 180.0° | 180.0° |
C29 | C30 | C31 | H31 | 179.9° | 179.9° |
C30 | C29 | C32 | N33 | 179.8° | 0.1° |
C30 | C29 | C32 | N34 | 0.3° | 180.0° |
C32 | C29 | C30 | C31 | 179.9° | 180.0° |
C32 | C29 | C30 | H30 | 0.1° | 0.1° |
C29 | C32 | N33 | N34 | 180.0° | 180.0° |
C29 | C32 | N33 | H33 | 43.7° | 0.0° |
C29 | C32 | N34 | H341 | 180.0° | 180.0° |
C29 | C32 | N34 | H342 | 54.7° | 0.3° |
H30 | C30 | C31 | H31 | 0.1° | 0.0° |
N33 | C32 | N34 | H341 | 0.0° | 0.0° |
N33 | C32 | N34 | H342 | 125.3° | 179.7° |
N34 | C32 | N33 | H33 | 136.3° | 180.0° |
C32 | N34 | H341 | H342 | 125.3° | 179.7° |