Table 3.

Selected bond length, bond angle and dihedral angle for the studied compounds.

Bond length(Å)	M1	M2	M3	M4	M5	M6	Ma
C1–C2	1.552	1.550	1.547	1.551	1.552	1.550	1.546
C1–N8	1.482	1.490	1.490	1.479	1.481	1.486	1.487
C2–C3	1.523	1.520	1.522	1.522	1.523	1.522	1.522
C3–N7	1.299	1.298	1.300	1.299	1.299	1.298	1.295
N7–N8	1.376	1.378	1.372	1.376	1.375	1.381	1.374
C3–C9	1.457	1.458	1.457	1.450	1.457	1.457	1.457
N8–C34	1.383	1.378	1.381	1.360	1.386	1.380	1.381
C34–O35	1.228	1.228	1.235	1.221	1.229	1.227	1.223
C11–N17	1.358	1.357	1.36	1.359	1.357	1.357	1.358
C14–Br20	1.92	1.919	1.92	1.924	1.921	1.919	1.921
C12–Br21	1.916	1.917	1.914	1.914	1.918	1.913	1.914
C29–C32	1.471	1.348	1.466	1.471	1.471	1.472	1.430
C32–N33	1.231	–	1.231	1.231	1.231	1.230	1.155
C43-X46	1.346	1.474	1.498	1.361	1.359	1.474	1.389
Bond angle (°)
C1–C2–C3	102.65	103.26	102.71	102.41	102.56	103.11	102.80
C2–C3–N7	112.22	112.6	112.23	112.17	112.15	112.63	112.15
C3–N7–N8	109.66	109.65	109.48	109.55	109.74	109.67	109.73
N8–C34–C36	119.93	119.14	102.67	120.37	119.1	119.2	120.22
Dihedral angle (°)
C11–C9–C3–N7	−0.64	0.30	−2.42	−3.53	−0.72	1.85	−2.94
C10–C9–C3–C2	0.30	0.35	−0.77	−2.30	0.26	1.91	−2.09
C2–C1–C22–C24	111.01	−52.34	−41.6	−71.79	−110.87	−57.52	−73.11
N8–C1–C22–C23	47.07	62.37	−92.22	−140.77	46.92	−123.25	−112.47
C1–N8–C34–035	−1.37	1.16	−0.61	−3.23	−1.30	−0.47	−2.35
C38–C36–C34–O35	−30.08	30.81	−10.79	−25.60	−29.55	29.72	−29.56

Ma = Experimental data of the compound from Ref.²⁸.