Quinazoline, B3P86/6-31G(3d,3p) opt structure.
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,5,B5,4,A4,3,D3,0
H,3,B6,2,A5,1,D4,0
H,1,B7,2,A6,3,D5,0
H,2,B8,1,A7,6,D6,0
C,3,B9,2,A8,1,D7,0
H,5,B10,4,A9,3,D8,0
H,6,B11,5,A10,4,D9,0
C,10,B12,3,A11,2,D10,0
H,13,B13,10,A12,3,D11,0
N,13,B14,10,A13,3,D12,0
N,10,B15,3,A14,2,D13,0
Variables:
B1=1.37138361
B2=1.41206397
B3=1.41899092
B4=1.41278809
B5=1.37237673
B6=2.17072525
B7=1.08456083
B8=1.08590355
B9=1.41241815
B10=1.08397294
B11=1.08505985
B12=2.26173743
B13=1.0876618
B14=1.30932505
B15=1.31163089
A1=119.67532684
A2=120.10882803
A3=119.07756965
A4=119.72660597
A5=98.24588315
A6=120.22312747
A7=120.9991249
A8=124.10204253
A9=118.24849382
A10=119.76036563
A11=90.36017509
A12=146.77425469
A13=96.4158177
A14=123.07819021
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.
D10=180.
D11=180.
D12=0.
D13=180.
