atom

1a

1b

6a

6b

S1

−0.046261

−0.088404

−0.098049

−0.089855

C2

−0.182908

−0.128987

−0.276021

−0.280297

C3

0.918978

0.711214

1.007407

0.931253

N4

−0.080687

−0.090859

−0.088637

−0.083803

N5

−0.300217

−0.303431

−0.289096

−0.288201

C6

0.108411

−0.058120

0.222995

0.299641

C7

−0.422135

−0.130257

−0.271779

−0.353063

N10

−0.345016

−0.259018

−0.245743

−0.283129

C11

−0.375505

−0.512285

−1.461412

−1.127062

O13

0.117513

0.048156

0.115018

0.106771

O14

−0.140705

−0.139254

0.054591

0.024536

O15

−0.140772

−0.173887

0.266653

0.218750

C16

−0.244536

−0.231232

−0.229991

−0.229614

P17

−0.310921

0.166952

−0.117455

−0.045287

O21

−0.040990

−0.163310

0.074834

−0.066869

O22

−0.169908

−0.250323

−0.000435

−0.046130

S23

0.042225

0.031299

0.130594

0.032494

C24

−0.339169

−0.297619

0.177783

−0.239864

C25

−0.212809

−0.294822

0.074142

−0.405757