Table 7 Structural parameters calculated using B3LYP/6-31G* theoretical level calculations for temozolamide drug compounds alone and in the presence of HCM-Cellulose

C(10)-C(14)

1.492

C(51)-C(55)

1.4809

0.011

N(8)-C(14)

1.362

N(49)-C(55)

1.3522

0.010

N(4)-N(7)

1.396

N(45)-N(46)

1.3883

0.008

O(2)-C(14)

1.222

O(43)-C(55)

1.2371

0.014

C(10)-C(14)-N(8)

112.974

C(51)-C(55)-N(49)

120.487

7.512

H(18)-C(13)-H(16)

110.228

H(59)-C(54)-H(57)

123.672

13.443

H(18)-C(13)-N(4)

109.485

H(59)-C(54)-N(45)

122.583

13.098

H(15)-C(12)-N(5)

127.016

H(56)-C(53)-N(48)

109.612

17.403

H(15)-C(12)-N(3)

122.081

H(56)-C(53)-N(44)

109.737

12.343

N(4)-C(11)-N(3)

110.152

N(48)-C(52)-N(45)

127.159

17.007

N(3)-C(11)-O(1)

123.424

N(45)-C(52)-O(42)

110.726

12.698

C(14)-C(10)-C(9)

128.474

C(55)-C(51)-C(50)

107.157

21.316

C(9)-C(10)-N(5)

109.483

C(50)-C(51)-N(44)

114.902

5.418

C(10)-C(9)-N(6)

134.078

C(51)-C(50)-N(48)

126.682

7.395

C(10)-C(9)-N(3)

104.981

C(51)-C(50)-N(47)

110.577

5.596

H(20)-N(8)-C(14)

118.564

H(61)-N(49)-C(55)

129.141

10.576

N(6)-N(7)-N(4)

119.967

C(53)-N(48)-C(52)

109.610

10.357

C(12)-N(5)-C(10)

107.241

C(52)-N(48)-C(50)

119.490

12.248

C(13)-N(4)-C(11)

119.944

C(50)-N(47)-N(46)

133.835

13.891

C(13)-N(4)-N(7)

113.252

N(47)-N(46)-N(45)

104.944

8.308

C(11)-N(4)-N(7)

126.803

C(54)-N(45)-C(52)

121.221

5.582

N(5)-C(10)-C(14)-O(2)

179.983

N(44)-C(51)-C(55)-O(43)

167.933

12.049

N(5)-C(10)-C(14)-N(8)

0.022

N(44)-C(51)-C(55)-N(49)

− 12.665

12.687

C(9)-C(10)-C(14)-O(2)

− 0.011

C(50)-C(51)-C(55)-O(43)

− 9.331

9.320

C(9)-C(10)-C(14)-N(8)

− 179.972

C(50)-C(51)-C(55)-N(49)

− 170.069

9.903

H(19)-N(8)-C(14)-O(2)

− 179.974

H(60)-N(49)-C(55)-O(43)

− 174.982

4.992

H(19)-N(8)-C(14)-C(10)

− 0.014

H(60)-N(49)-C(55)-C(51)

5.609

5.623

H(20)-N(8)-C(14)-O(2)

0.018

H(61)-N(49)-C(55)-O(43)

− 5.998

6.017

H(20)-N(8)-C(14)-C(10)

179.978

H(61)-N(49)-C(55)-C(51)

174.592

5.385

N(7)-N(4)-C(13)-H(16)

179.994

N(46)-N(45)-C(54)-H(57)

130.156

49.837

N(7)-N(4)-C(13)-H(17)

59.967

N(46)-N(45)-C(54)-H(58)

109.356

49.389

N(7)-N(4)-C(13)-H(18)

− 59.973

N(46)-N(45)-C(54)-H(59)

− 10.078

49.895

C(11)-N(4)-C(13)-H(16)

0.004

C(52)-N(45)-C(54)-H(57)

51.397

51.393

C(11)-N(4)-C(13)-H(17)

− 120.023

C(52)-N(45)-C(54)-H(58)

− 69.089

50.933

C(11)-N(4)-C(13)-H(18)

120.035

C(52)-N(45)-C(54)-H(59)

171.475

51.439

C(13)-N(4)-C(11)-O(1)

− 0.016

C(54)-N(45)-C(52)-O(42)

− 5.450

5.433

C(13)-N(4)-C(11)-N(3)

− 179.993

C(54)-N(45)-C(52)-N(48)

− 174.203

5.790

C(13)-N(4)-N(7)-N(6)

180.000

C(54)-N(45)-N(46)-N(47)

174.519

5.480

C(12)-N(3)-C(11)-N(4)

179.995

C(53)-N(48)-C(52)-N(45)

174.784

5.211