| Bond length |
Value (Å) |
Bond angle |
Value (˚) |
Torsional angle |
Value (˚) |
| N1-C2 |
1.46 |
1.46 |
C3-C2-N1 |
109.84 |
109.79 |
N1- C2 - C3 - N4 |
55 |
58 |
| C2-C3 |
1.53 |
1.53 |
N4-C3-C2 |
113.80 |
108.99 |
C2 - C3 - N4 - C5 |
-51 |
-60 |
| C3-N4 |
1.46 |
1.46 |
C5-N4-C3 |
111.09 |
111.34 |
C3 - N4 - C5 -C6 |
50 |
60 |
| N4-C5 |
1.46 |
1.46 |
C6-C5-N4 |
113.90 |
109.21 |
N4-C5-C6-N1 |
-53 |
-58 |
| C5-C6 |
1.53 |
1.52 |
N1-C6-C5 |
110.41 |
109.70 |
C5-C6-N1-C2 |
57 |
58 |
| N1-C7 |
1.42 |
1.41 |
C2-N1-C6 |
111.52 |
111.33 |
C6-N1-C2-C3 |
-57 |
-58 |
| C7-C8 |
1.40 |
1.41 |
C7-N1-C2 |
117.37 |
117.16 |
C7-C8-C9-C10 |
0 |
0 |
| C8-C9 |
1.39 |
1.39 |
C8-C7-N1 |
122.86 |
122.22 |
C8-C9-C10-C11 |
1 |
0 |
| C9-C10 |
1.39 |
1.39 |
C9-C8-C7 |
121.50 |
121.96 |
C9-C10-C11-C12 |
0 |
0 |
| C10-C11 |
1.39 |
1.39 |
C10-C9-C8 |
120.31 |
120.20 |
C10-C11-C12-C7 |
-2 |
0 |
| C11-C12 |
1.39 |
1.39 |
C11-C10-C9 |
119.14 |
119.28 |
C11-C12-C7-C8 |
3 |
0 |
| C2-H13 |
1.11 |
1.10 |
C12-C11-C10 |
120.80 |
120.20 |
C12-C7-C8-C9 |
-2 |
0 |
| C2-H14 |
1.10 |
1.09 |
C7-C12-C11 |
120.82 |
121.89 |
C2-N1-C7-C12 |
-161 |
-155 |
| C3-H15 |
1.10 |
1.09 |
C12-C7-C8 |
117.37 |
116.47 |
C6-N1-C7-C8 |
-118 |
-111 |
| C3-H16 |
1.10 |
1.10 |
H13-C2-N1 |
111.72 |
111.98 |
H13-C2-N1-C7 |
-73 |
-75 |
| N4-H17 |
1.02 |
1.01 |
H14-C2-N1 |
108.92 |
108.78 |
H14-C2-N1-C7 |
46 |
45 |
| C5-H18 |
1.10 |
1.09 |
H15-C3-C2 |
109.77 |
109.18 |
H15-C3-C2- N1 |
117 |
177 |
| C5-H19 |
1.10 |
1.10 |
H16-C3-C2 |
108.87 |
108.59 |
H16-C3-C2- N1 |
-65 |
-65 |
| C6-H20 |
1.11 |
1.10 |
H17-N4-C3 |
109.91 |
110.86 |
H17-N4-C3-C2 |
71 |
176 |
| C6-H21 |
1.10 |
1.09 |
H18-C5-C6 |
109.89 |
109.14 |
H18-C5-C6-N1 |
-176 |
-176 |
| C8-H22 |
1.08 |
1.08 |
H19-C5-C6 |
108.69 |
108.66 |
H19-C5-C6-N1 |
67 |
66 |
| C9-H23 |
1.08 |
1.08 |
H20-C6-N1 |
109.77 |
110.04 |
H20-C6-N1-C7 |
73 |
75 |
| C10-H24 |
1.08 |
1.08 |
H21-C6-N1 |
108.88 |
109.49 |
H21-C6-N1-C7 |
45 |
-45 |
| C11-H25 |
1.08 |
1.08 |
H22-C8-C9 |
108.92 |
119.15 |
H22-C8-C9-C10 |
178 |
179 |
| C12-O26 |
1.38 |
1.76 |
H23-C9-C10 |
120.30 |
120.80 |
H23-C9-C10-C11 |
-180 |
180 |
| O26-C27 |
1.43 |
- |
H24-C10-C11 |
120.17 |
119.86 |
H24-C10-C11-C12 |
180 |
-179 |
| C27-H28 |
1.09 |
- |
H25-C11-C12 |
117.98 |
119.06 |
H25-C11-C12-C7 |
179 |
-180 |
| C27-H29 |
1.09 |
- |
O26,Cl26-C12-C7 |
120.87 |
120.66 |
O26,Cl26-C12-C7-N1 |
0 |
2 |
| C27-H30 |
1.10 |
- |
C27-O26-C12 |
114.46 |
- |
C27-O26-C12-C7 |
80 |
- |
| C7-C12 |
1.42 |
1.41 |
H28-C27-O26 |
106.37 |
- |
H28-C27-O26-C12 |
-179 |
- |
| N1-C6 |
1.47 |
1.48 |
H29-C27-O26 |
110.84 |
- |
H29-C27-O26-C12 |
-60 |
- |
| - |
- |
|
H30-C27-O26 |
110.58 |
- |
H30-C27-O26-C12 |
62 |
- |
|
