JT7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O02 | B28 | sing | 1.42Å | 1.64Å | |
B28 | O03 | sing | 1.42Å | 1.67Å | |
B28 | C04 | sing | 1.57Å | 1.67Å | |
C08 | C06 | sing | 1.53Å | 1.52Å | |
C06 | C05 | sing | 1.53Å | 1.57Å | |
C06 | C07 | sing | 1.53Å | 1.49Å | |
C05 | C04 | sing | 1.53Å | 1.54Å | |
C04 | N09 | sing | 1.46Å | 1.41Å | |
N09 | C10 | sing | 1.35Å | 1.39Å | |
C10 | O11 | doub | 1.21Å | 1.22Å | |
C10 | C12 | sing | 1.51Å | 1.56Å | |
C16 | C14 | sing | 1.53Å | 1.54Å | |
C13 | C12 | sing | 1.53Å | 1.49Å | |
C13 | C14 | sing | 1.53Å | 1.56Å | |
C12 | N17 | sing | 1.46Å | 1.42Å | |
C14 | C15 | sing | 1.53Å | 1.54Å | |
O19 | C18 | doub | 1.22Å | 1.19Å | |
N17 | C18 | sing | 1.35Å | 1.42Å | |
C18 | C20 | sing | 1.48Å | 1.53Å | |
C20 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
C20 | C25 | sing | 1.40Å | 1.36Å | Aromatic |
CL01 | C25 | sing | 1.74Å | 1.80Å | |
C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
C22 | C23 | doub | 1.39Å | 1.42Å | Aromatic |
C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
C23 | O26 | sing | 1.36Å | 1.44Å | |
O26 | C27 | sing | 1.43Å | 1.44Å | |
O02 | H1 | sing | 0.97Å | 0.95Å | |
O03 | H2 | sing | 0.97Å | 0.95Å | |
C04 | H3 | sing | 1.09Å | 1.10Å | |
C05 | H4 | sing | 1.09Å | 1.10Å | |
C05 | H5 | sing | 1.09Å | 1.10Å | |
C06 | H6 | sing | 1.09Å | 1.10Å | |
C07 | H7 | sing | 1.09Å | 1.10Å | |
C07 | H8 | sing | 1.09Å | 1.10Å | |
C07 | H9 | sing | 1.09Å | 1.10Å | |
C08 | H10 | sing | 1.09Å | 1.10Å | |
C08 | H11 | sing | 1.09Å | 1.10Å | |
C08 | H12 | sing | 1.09Å | 1.10Å | |
N09 | H13 | sing | 0.97Å | 1.00Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
C13 | H15 | sing | 1.09Å | 1.10Å | |
C13 | H16 | sing | 1.09Å | 1.10Å | |
C14 | H17 | sing | 1.09Å | 1.10Å | |
C15 | H18 | sing | 1.09Å | 1.10Å | |
C15 | H19 | sing | 1.09Å | 1.10Å | |
C15 | H20 | sing | 1.09Å | 1.10Å | |
C16 | H21 | sing | 1.09Å | 1.10Å | |
C16 | H22 | sing | 1.09Å | 1.10Å | |
C16 | H23 | sing | 1.09Å | 1.10Å | |
N17 | H24 | sing | 0.97Å | 1.00Å | |
C21 | H25 | sing | 1.08Å | 1.08Å | |
C22 | H26 | sing | 1.08Å | 1.08Å | |
C24 | H27 | sing | 1.08Å | 1.08Å | |
C27 | H28 | sing | 1.09Å | 1.10Å | |
C27 | H29 | sing | 1.09Å | 1.10Å | |
C27 | H30 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O02 | B28 | O03 | 128.2° | 120.0° |
O02 | B28 | C04 | 105.7° | 120.0° |
B28 | O02 | H1 | 109.5° | 114.0° |
O03 | B28 | C04 | 116.3° | 120.0° |
B28 | O03 | H2 | 109.5° | 114.0° |
B28 | C04 | C05 | 123.0° | 109.4° |
B28 | C04 | N09 | 97.5° | 109.5° |
B28 | C04 | H3 | 106.7° | 109.5° |
C08 | C06 | C05 | 111.6° | 109.5° |
C08 | C06 | C07 | 106.9° | 109.5° |
C08 | C06 | H6 | 108.9° | 109.5° |
C06 | C08 | H10 | 109.5° | 109.5° |
C06 | C08 | H11 | 109.5° | 109.4° |
C06 | C08 | H12 | 109.5° | 109.5° |
C05 | C06 | C07 | 111.8° | 109.5° |
C06 | C05 | C04 | 112.5° | 109.5° |
C06 | C05 | H4 | 108.7° | 109.5° |
C06 | C05 | H5 | 108.7° | 109.5° |
C05 | C06 | H6 | 108.3° | 109.4° |
C07 | C06 | H6 | 109.3° | 109.5° |
C06 | C07 | H7 | 109.5° | 109.5° |
C06 | C07 | H8 | 109.5° | 109.5° |
C06 | C07 | H9 | 109.5° | 109.5° |
C05 | C04 | N09 | 110.8° | 109.5° |
C05 | C04 | H3 | 108.2° | 109.5° |
C04 | C05 | H4 | 108.7° | 109.4° |
C04 | C05 | H5 | 108.7° | 109.5° |
C04 | N09 | C10 | 122.0° | 120.0° |
N09 | C04 | H3 | 109.8° | 109.5° |
C04 | N09 | H13 | 119.0° | 120.0° |
N09 | C10 | O11 | 118.5° | 120.0° |
N09 | C10 | C12 | 118.9° | 120.0° |
C10 | N09 | H13 | 119.0° | 120.0° |
O11 | C10 | C12 | 122.6° | 120.0° |
C10 | C12 | C13 | 105.6° | 109.5° |
C10 | C12 | N17 | 107.0° | 109.5° |
C10 | C12 | H14 | 110.1° | 109.5° |
C16 | C14 | C13 | 112.6° | 109.5° |
C16 | C14 | C15 | 103.3° | 109.5° |
C16 | C14 | H17 | 111.7° | 109.4° |
C14 | C16 | H21 | 109.5° | 109.4° |
C14 | C16 | H22 | 109.5° | 109.5° |
C14 | C16 | H23 | 109.5° | 109.5° |
C12 | C13 | C14 | 109.1° | 109.5° |
C13 | C12 | N17 | 110.7° | 109.4° |
C13 | C12 | H14 | 111.1° | 109.5° |
C12 | C13 | H15 | 109.6° | 109.5° |
C12 | C13 | H16 | 109.6° | 109.4° |
C13 | C14 | C15 | 105.8° | 109.5° |
C14 | C13 | H15 | 109.6° | 109.4° |
C14 | C13 | H16 | 109.6° | 109.5° |
C13 | C14 | H17 | 111.4° | 109.5° |
C12 | N17 | C18 | 125.3° | 120.0° |
N17 | C12 | H14 | 112.2° | 109.5° |
C12 | N17 | H24 | 117.3° | 120.0° |
C15 | C14 | H17 | 111.6° | 109.5° |
C14 | C15 | H18 | 109.5° | 109.5° |
C14 | C15 | H19 | 109.5° | 109.5° |
C14 | C15 | H20 | 109.5° | 109.5° |
O19 | C18 | N17 | 121.2° | 120.0° |
O19 | C18 | C20 | 121.4° | 119.9° |
N17 | C18 | C20 | 117.5° | 120.0° |
C18 | N17 | H24 | 117.4° | 120.0° |
C18 | C20 | C21 | 123.0° | 120.1° |
C18 | C20 | C25 | 115.0° | 120.2° |
C21 | C20 | C25 | 121.8° | 119.8° |
C20 | C21 | C22 | 119.2° | 119.9° |
C20 | C21 | H25 | 120.4° | 120.0° |
C20 | C25 | CL01 | 118.9° | 120.0° |
C20 | C25 | C24 | 118.5° | 119.9° |
CL01 | C25 | C24 | 122.6° | 120.1° |
C21 | C22 | C23 | 119.7° | 120.1° |
C22 | C21 | H25 | 120.4° | 120.1° |
C21 | C22 | H26 | 120.2° | 120.0° |
C25 | C24 | C23 | 122.5° | 120.1° |
C25 | C24 | H27 | 118.7° | 120.0° |
C22 | C23 | C24 | 118.2° | 120.2° |
C22 | C23 | O26 | 122.8° | 119.9° |
C23 | C22 | H26 | 120.2° | 119.9° |
C24 | C23 | O26 | 119.0° | 119.9° |
C23 | C24 | H27 | 118.7° | 120.0° |
C23 | O26 | C27 | 125.3° | 117.0° |
O26 | C27 | H28 | 109.5° | 109.5° |
O26 | C27 | H29 | 109.5° | 109.5° |
O26 | C27 | H30 | 109.5° | 109.4° |
H4 | C05 | H5 | 109.5° | 109.5° |
H7 | C07 | H8 | 109.5° | 109.4° |
H7 | C07 | H9 | 109.5° | 109.5° |
H8 | C07 | H9 | 109.4° | 109.5° |
H10 | C08 | H11 | 109.5° | 109.5° |
H10 | C08 | H12 | 109.4° | 109.5° |
H11 | C08 | H12 | 109.4° | 109.5° |
H15 | C13 | H16 | 109.5° | 109.5° |
H18 | C15 | H19 | 109.5° | 109.4° |
H18 | C15 | H20 | 109.5° | 109.5° |
H19 | C15 | H20 | 109.4° | 109.5° |
H21 | C16 | H22 | 109.5° | 109.5° |
H21 | C16 | H23 | 109.4° | 109.5° |
H22 | C16 | H23 | 109.5° | 109.5° |
H28 | C27 | H29 | 109.4° | 109.5° |
H28 | C27 | H30 | 109.5° | 109.5° |
H29 | C27 | H30 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O02 | B28 | O03 | C04 | 140.5° | 179.9° |
O02 | B28 | C04 | C05 | 52.7° | 90.0° |
O02 | B28 | C04 | N09 | 68.2° | 150.0° |
O02 | B28 | O03 | H2 | 180.0° | 180.0° |
O02 | B28 | C04 | H3 | 178.4° | 29.9° |
O03 | B28 | C04 | C05 | 158.6° | 90.0° |
O03 | B28 | C04 | N09 | 80.5° | 29.9° |
O03 | B28 | O02 | H1 | 180.0° | 180.0° |
O03 | B28 | C04 | H3 | 32.9° | 150.0° |
B28 | C04 | C05 | C06 | 70.0° | 60.0° |
B28 | C04 | C05 | N09 | 114.4° | 120.0° |
B28 | C04 | C05 | H3 | 125.1° | 120.0° |
B28 | C04 | N09 | H3 | 110.8° | 120.0° |
B28 | C04 | N09 | C10 | 137.5° | 105.0° |
C04 | B28 | O02 | H1 | 36.4° | 0.1° |
C04 | B28 | O03 | H2 | 39.5° | 0.0° |
B28 | C04 | C05 | H4 | 50.5° | 180.0° |
B28 | C04 | C05 | H5 | 169.5° | 60.0° |
B28 | C04 | N09 | H13 | 42.5° | 75.0° |
C08 | C06 | C05 | C07 | 119.7° | 120.0° |
C08 | C06 | C05 | H6 | 119.9° | 120.0° |
C08 | C06 | C07 | H6 | 117.8° | 120.0° |
C08 | C06 | C05 | C04 | 160.8° | 175.0° |
C08 | C06 | C05 | H4 | 40.4° | 65.0° |
C08 | C06 | C05 | H5 | 78.7° | 55.0° |
C08 | C06 | C07 | H7 | 180.0° | 60.0° |
C08 | C06 | C07 | H8 | 60.0° | 60.0° |
C08 | C06 | C07 | H9 | 60.0° | 180.0° |
C06 | C08 | H10 | H11 | 120.0° | 120.0° |
C06 | C08 | H10 | H12 | 120.0° | 120.0° |
C06 | C08 | H11 | H12 | 120.0° | 120.0° |
C05 | C06 | C07 | H6 | 119.8° | 120.0° |
C06 | C05 | C04 | H4 | 120.5° | 120.0° |
C06 | C05 | C04 | H5 | 120.5° | 120.0° |
C06 | C05 | C04 | N09 | 175.6° | 180.0° |
C06 | C05 | C04 | H3 | 55.1° | 60.0° |
C06 | C05 | H4 | H5 | 118.6° | 120.0° |
C05 | C06 | C07 | H7 | 57.6° | 60.0° |
C05 | C06 | C07 | H8 | 62.4° | 180.0° |
C05 | C06 | C07 | H9 | 177.6° | 60.0° |
C05 | C06 | C08 | H10 | 180.0° | 60.0° |
C05 | C06 | C08 | H11 | 60.0° | 180.0° |
C05 | C06 | C08 | H12 | 60.0° | 60.0° |
C07 | C06 | C05 | C04 | 79.5° | 65.0° |
C07 | C06 | C05 | H4 | 160.0° | 55.0° |
C07 | C06 | C05 | H5 | 41.0° | 175.0° |
C06 | C07 | H7 | H8 | 120.0° | 120.0° |
C06 | C07 | H7 | H9 | 120.0° | 120.0° |
C06 | C07 | H8 | H9 | 120.0° | 120.0° |
C07 | C06 | C08 | H10 | 57.5° | 180.0° |
C07 | C06 | C08 | H11 | 62.5° | 60.0° |
C07 | C06 | C08 | H12 | 177.5° | 60.0° |
C05 | C04 | N09 | H3 | 119.5° | 120.0° |
C05 | C04 | N09 | C10 | 92.8° | 135.0° |
C04 | C05 | H4 | H5 | 118.6° | 120.0° |
C04 | C05 | C06 | H6 | 40.9° | 55.0° |
C05 | C04 | N09 | H13 | 87.2° | 45.0° |
C04 | N09 | C10 | H13 | 180.0° | 180.0° |
C04 | N09 | C10 | O11 | 2.6° | 0.0° |
C04 | N09 | C10 | C12 | 177.5° | 180.0° |
N09 | C04 | C05 | H4 | 63.9° | 60.0° |
N09 | C04 | C05 | H5 | 55.1° | 60.0° |
N09 | C10 | O11 | C12 | 179.9° | 180.0° |
N09 | C10 | C12 | C13 | 90.1° | 60.0° |
N09 | C10 | C12 | N17 | 151.9° | 180.0° |
C10 | N09 | C04 | H3 | 26.7° | 15.0° |
N09 | C10 | C12 | H14 | 29.8° | 60.0° |
O11 | C10 | C12 | C13 | 89.9° | 120.0° |
O11 | C10 | C12 | N17 | 28.0° | 0.1° |
O11 | C10 | N09 | H13 | 177.4° | 180.0° |
O11 | C10 | C12 | H14 | 150.1° | 120.0° |
C10 | C12 | C13 | N17 | 115.5° | 120.0° |
C10 | C12 | C13 | H14 | 119.3° | 120.0° |
C10 | C12 | C13 | C14 | 172.1° | 175.0° |
C10 | C12 | N17 | H14 | 120.8° | 120.0° |
C10 | C12 | N17 | C18 | 109.3° | 155.0° |
C12 | C10 | N09 | H13 | 2.5° | 0.0° |
C10 | C12 | C13 | H15 | 68.0° | 65.0° |
C10 | C12 | C13 | H16 | 52.1° | 55.0° |
C10 | C12 | N17 | H24 | 70.6° | 24.9° |
C16 | C14 | C13 | C12 | 74.7° | 65.0° |
C16 | C14 | C13 | C15 | 112.1° | 120.0° |
C16 | C14 | C13 | H17 | 126.3° | 119.9° |
C16 | C14 | C15 | H17 | 120.1° | 120.0° |
C16 | C14 | C13 | H15 | 165.4° | 175.0° |
C16 | C14 | C13 | H16 | 45.3° | 55.0° |
C16 | C14 | C15 | H18 | 180.0° | 60.0° |
C16 | C14 | C15 | H19 | 60.0° | 60.0° |
C16 | C14 | C15 | H20 | 60.0° | 180.0° |
C14 | C16 | H21 | H22 | 120.0° | 120.0° |
C14 | C16 | H21 | H23 | 120.0° | 120.0° |
C14 | C16 | H22 | H23 | 120.0° | 120.0° |
C12 | C13 | C14 | H15 | 119.9° | 120.0° |
C12 | C13 | C14 | H16 | 119.9° | 120.0° |
C13 | C12 | N17 | H14 | 124.6° | 120.0° |
C12 | C13 | C14 | C15 | 173.2° | 175.0° |
C13 | C12 | N17 | C18 | 136.1° | 85.1° |
C12 | C13 | H15 | H16 | 120.2° | 120.0° |
C12 | C13 | C14 | H17 | 51.6° | 55.0° |
C13 | C12 | N17 | H24 | 43.9° | 95.0° |
C14 | C13 | C12 | N17 | 72.4° | 65.0° |
C13 | C14 | C15 | H17 | 121.4° | 120.0° |
C14 | C13 | C12 | H14 | 52.8° | 55.0° |
C14 | C13 | H15 | H16 | 120.2° | 120.0° |
C13 | C14 | C15 | H18 | 61.5° | 60.0° |
C13 | C14 | C15 | H19 | 58.5° | 180.0° |
C13 | C14 | C15 | H20 | 178.5° | 60.0° |
C13 | C14 | C16 | H21 | 180.0° | 60.0° |
C13 | C14 | C16 | H22 | 60.0° | 60.0° |
C13 | C14 | C16 | H23 | 60.0° | 180.0° |
C12 | N17 | C18 | O19 | 3.2° | 0.1° |
C12 | N17 | C18 | H24 | 180.0° | 179.9° |
C12 | N17 | C18 | C20 | 175.9° | 180.0° |
N17 | C12 | C13 | H15 | 47.5° | 55.0° |
N17 | C12 | C13 | H16 | 167.6° | 174.9° |
C15 | C14 | C13 | H15 | 53.2° | 55.0° |
C15 | C14 | C13 | H16 | 66.9° | 65.0° |
C14 | C15 | H18 | H19 | 120.0° | 120.0° |
C14 | C15 | H18 | H20 | 120.0° | 120.0° |
C14 | C15 | H19 | H20 | 120.0° | 120.0° |
C15 | C14 | C16 | H21 | 66.3° | 60.0° |
C15 | C14 | C16 | H22 | 53.7° | 180.0° |
C15 | C14 | C16 | H23 | 173.7° | 60.0° |
O19 | C18 | N17 | C20 | 179.1° | 179.9° |
O19 | C18 | C20 | C21 | 60.0° | 180.0° |
O19 | C18 | C20 | C25 | 123.5° | 0.2° |
O19 | C18 | N17 | H24 | 176.8° | 180.0° |
N17 | C18 | C20 | C21 | 119.1° | 0.1° |
N17 | C18 | C20 | C25 | 57.4° | 179.7° |
C18 | N17 | C12 | H14 | 11.5° | 34.9° |
C18 | C20 | C21 | C25 | 176.3° | 179.7° |
C18 | C20 | C25 | CL01 | 3.2° | 0.0° |
C18 | C20 | C21 | C22 | 179.7° | 180.0° |
C18 | C20 | C25 | C24 | 178.4° | 179.7° |
C20 | C18 | N17 | H24 | 4.1° | 0.1° |
C18 | C20 | C21 | H25 | 0.3° | 0.0° |
C21 | C20 | C25 | CL01 | 179.7° | 179.7° |
C20 | C21 | C22 | H25 | 180.0° | 180.0° |
C21 | C20 | C25 | C24 | 1.9° | 0.6° |
C20 | C21 | C22 | C23 | 4.2° | 0.1° |
C20 | C21 | C22 | H26 | 175.8° | 179.9° |
C20 | C25 | CL01 | C24 | 178.4° | 179.7° |
C25 | C20 | C21 | C22 | 3.5° | 0.2° |
C20 | C25 | C24 | C23 | 1.1° | 0.6° |
C25 | C20 | C21 | H25 | 176.6° | 179.8° |
C20 | C25 | C24 | H27 | 178.9° | 179.7° |
CL01 | C25 | C24 | C23 | 179.5° | 179.7° |
CL01 | C25 | C24 | H27 | 0.5° | 0.0° |
C21 | C22 | C23 | H26 | 180.0° | 179.9° |
C21 | C22 | C23 | C24 | 3.4° | 0.0° |
C21 | C22 | C23 | O26 | 180.0° | 180.0° |
C25 | C24 | C23 | C22 | 1.9° | 0.3° |
C25 | C24 | C23 | H27 | 180.0° | 179.7° |
C25 | C24 | C23 | O26 | 178.6° | 179.7° |
C22 | C23 | C24 | O26 | 176.7° | 180.0° |
C22 | C23 | O26 | C27 | 165.6° | 180.0° |
C23 | C22 | C21 | H25 | 175.8° | 179.9° |
C22 | C23 | C24 | H27 | 178.1° | 180.0° |
C24 | C23 | O26 | C27 | 17.9° | 0.0° |
C24 | C23 | C22 | H26 | 176.6° | 179.9° |
O26 | C23 | C22 | H26 | 0.0° | 0.1° |
O26 | C23 | C24 | H27 | 1.4° | 0.0° |
C23 | O26 | C27 | H28 | 180.0° | 60.0° |
C23 | O26 | C27 | H29 | 60.0° | 180.0° |
C23 | O26 | C27 | H30 | 60.0° | 60.1° |
O26 | C27 | H28 | H29 | 120.0° | 120.0° |
O26 | C27 | H28 | H30 | 120.0° | 120.0° |
O26 | C27 | H29 | H30 | 120.0° | 120.0° |
H3 | C04 | C05 | H4 | 175.6° | 60.0° |
H3 | C04 | C05 | H5 | 65.4° | NaN° |
H3 | C04 | N09 | H13 | 153.3° | 165.0° |
H4 | C05 | C06 | H6 | 79.5° | 175.0° |
H5 | C05 | C06 | H6 | 161.4° | 65.0° |
H6 | C06 | C07 | H7 | 62.2° | 180.0° |
H6 | C06 | C07 | H8 | 177.7° | 60.0° |
H6 | C06 | C07 | H9 | 57.8° | 60.0° |
H6 | C06 | C08 | H10 | 60.5° | 60.0° |
H6 | C06 | C08 | H11 | 179.5° | 60.0° |
H6 | C06 | C08 | H12 | 59.5° | 180.0° |
H7 | C07 | H8 | H9 | 120.0° | 120.0° |
H10 | C08 | H11 | H12 | 120.0° | 120.0° |
H14 | C12 | C13 | H15 | 172.7° | 175.0° |
H14 | C12 | C13 | H16 | 67.1° | 65.0° |
H14 | C12 | N17 | H24 | 168.5° | 144.9° |
H15 | C13 | C14 | H17 | 68.3° | 65.0° |
H16 | C13 | C14 | H17 | 171.6° | 175.0° |
H17 | C14 | C15 | H18 | 59.9° | 180.0° |
H17 | C14 | C15 | H19 | 179.9° | 60.0° |
H17 | C14 | C15 | H20 | 60.1° | 60.0° |
H17 | C14 | C16 | H21 | 53.8° | 180.0° |
H17 | C14 | C16 | H22 | 173.8° | 60.0° |
H17 | C14 | C16 | H23 | 66.2° | 60.0° |
H18 | C15 | H19 | H20 | 120.0° | 120.0° |
H21 | C16 | H22 | H23 | 120.0° | 120.0° |
H25 | C21 | C22 | H26 | 4.2° | 0.1° |
H28 | C27 | H29 | H30 | 120.0° | 120.0° |