TABLE III.

Parameters of the C_CC model. The partial charges q₀ and charge flows dq are in atomic units. The displacements v_x, v_y, and v_z are in the unit of the vibrational amplitude, 0.032 28 Å.

Atom	q0	dq	vx	vy	vz
N1	−0.182 42	−0.012 26	0.136	−0.179	0
C2	0.060 84	0.002 32	0.139	0.045	0
N3	−0.391 50	−0.006 00	0.182	−0.219	0
C4	0.366 15	−0.004 06	−0.262	0.320	−0.001
N4	0.006 16	0.012 66	0.026	−0.070	0.007
C5	−0.176 28	0.003 34	−0.030	−0.388	0
C6	0.317 05	0.004 00	−0.215	0.485	0