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CBZ.patch
264 lines (259 loc) · 14.5 KB
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CBZ.patch
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atom 402 402 C "CBZH " 6 12.011 3
atom 407 407 N "CBZH " 7 14.007 3
atom 415 415 O "CBZH " 8 15.999 1
atom 408 408 C "CBZH " 6 12.011 3
atom 409 409 N "CBZH " 7 14.007 3
atom 405 405 C "CBZH " 6 12.011 3
atom 410 410 C "CBZH " 6 12.011 3
atom 403 403 C "CBZH " 6 12.011 3
atom 406 406 C "CBZH " 6 12.011 3
atom 404 404 C "CBZH " 6 12.011 3
atom 401 401 C "CBZH " 6 12.011 3
atom 412 412 H "CBZH " 1 1.008 1
atom 411 411 H "CBZH " 1 1.008 1
atom 416 416 H "CBZH " 1 1.008 1
atom 413 413 H "CBZH " 1 1.008 1
atom 417 417 H "CBZH " 1 1.008 1
atom 414 414 H "CBZH " 1 1.008 1
multipole 401 407 409 0.90011
-0.22559 0.00000 -0.18848
0.04115
0.00000 -0.44240
-0.29873 0.00000 0.40125
multipole 402 406 407 -0.01653
-0.23908 0.00000 -0.03249
0.64548
0.00000 -0.12628
-0.83544 0.00000 -0.51920
multipole 403 406 410 0.09722
0.34966 0.00000 0.10299
0.81946
0.00000 -0.62388
0.62747 0.00000 -0.19558
multipole 404 404 406 -0.03755
0.18703 0.00000 0.02387
0.04438
0.00000 -0.26210
0.36114 0.00000 0.21772
multipole 405 408 410 -0.05686
-0.03891 0.00000 -0.04214
-0.07622
0.00000 -0.25351
-0.12265 0.00000 0.32973
multipole 406 402 403 -0.02634
-0.19765 0.00000 -0.16877
0.04148
0.00000 0.11733
-0.26201 0.00000 -0.15881
multipole 407 -402 -402 -0.10746
0.00000 0.00000 0.16454
0.21877
0.00000 -0.13203
0.00000 0.00000 -0.08674
multipole 408 402 405 -0.06765
-0.14566 0.00000 -0.11955
-0.08279
0.00000 -0.04119
-0.29815 0.00000 0.12398
multipole 409 401 411 -0.36997
0.00000 0.00000 -0.14493
-0.12586
0.00000 -0.12586
0.00000 0.00000 0.25172
multipole 410 403 405 0.01306
0.09716 0.00000 0.05344
0.23529
0.00000 -0.36983
0.15957 0.00000 0.13454
multipole 411 409 401 0.13684
0.09657 0.00000 -0.28919
0.21498
0.00000 0.06207
0.45038 0.00000 -0.27705
multipole 412 408 402 0.02818
0.04291 0.00000 -0.18690
0.10435
0.00000 0.02204
0.06497 0.00000 -0.12639
multipole 413 410 403 0.00658
0.01191 0.00000 -0.18837
0.09903
0.00000 0.08090
-0.02634 0.00000 -0.17993
multipole 414 404 404 0.07427
0.00342 0.00000 -0.12863
0.16611
0.00000 0.01915
-0.04826 0.00000 -0.18526
multipole 415 401 407 -0.75925
0.01336 0.00000 -0.30232
0.18035
0.00000 0.20026
-0.29933 0.00000 -0.38061
multipole 416 405 408 0.01583
0.01451 0.00000 -0.18603
0.09065
0.00000 0.05431
-0.00282 0.00000 -0.14496
multipole 417 403 406 0.00122
0.00131 0.00000 -0.17155
0.14630
0.00000 0.11645
0.01692 0.00000 -0.26275
polarize 402 1.3340 0.3900 407 408 406
polarize 407 1.0730 0.3900 402 401
polarize 415 0.8370 0.3900 401
polarize 408 1.3340 0.3900 402 405 412
polarize 409 1.0730 0.3900 401 411
polarize 405 1.3340 0.3900 408 410 416
polarize 410 1.3340 0.3900 405 403 413
polarize 403 1.3340 0.3900 410 406 417
polarize 406 1.3340 0.3900 402 403 404
polarize 404 1.3340 0.3900 406 404 414
polarize 401 1.3340 0.3900 407 415 409
polarize 412 0.4960 0.3900 408
polarize 411 0.4960 0.3900 409
polarize 416 0.4960 0.3900 405
polarize 413 0.4960 0.3900 410
polarize 417 0.4960 0.3900 403
polarize 414 0.4960 0.3900 404
vdw 416 2.9800 0.0260 0.920
vdw 417 2.9800 0.0260 0.920
vdw 401 3.8200 0.1060
vdw 402 3.8000 0.0910
vdw 403 3.8000 0.0910
vdw 404 3.6500 0.1010
vdw 405 3.8000 0.0910
vdw 406 3.8000 0.0910
vdw 407 3.7100 0.1100
vdw 408 3.8000 0.0910
vdw 409 3.7100 0.1100
vdw 410 3.8000 0.0910
vdw 411 2.5900 0.0220 0.900
vdw 412 2.9800 0.0260 0.920
vdw 413 2.9800 0.0260 0.920
vdw 414 2.5830 0.0260 0.920
vdw 415 3.3000 0.1120
bond 401 407 482.0000 1.3934
bond 401 409 482.0000 1.3884
bond 401 415 601.8000 1.2279
bond 402 406 610.9000 1.4103
bond 402 407 250.0000 1.4219
bond 402 408 610.9000 1.4008
bond 403 406 610.9000 1.4078
bond 403 410 610.9000 1.3919
bond 403 417 370.5000 1.0888
bond 404 404 680.0000 1.3566
bond 404 406 453.2000 1.4592
bond 404 414 341.0000 1.0903
bond 405 408 610.9000 1.3931
bond 405 410 610.9000 1.3999
bond 405 416 370.5000 1.0872
bond 408 412 370.5000 1.0870
bond 409 411 542.0000 1.0134
bond 410 413 370.5000 1.0873
angle 407 401 409 60.0000 114.2197
angle 407 401 415 60.0000 122.6475
angle 409 401 415 60.0000 123.0629
angle 406 402 407 60.0000 119.3538
angle 406 402 408 64.6700 120.8837
angle 407 402 408 60.0000 119.7298
angle 406 403 410 64.6700 121.2275
angle 406 403 417 32.0000 118.8664
angle 410 403 417 32.0000 119.9046
angle 404 404 406 60.0000 126.7026
angle 404 404 414 32.0000 117.3213
angle 406 404 414 39.5700 115.7164
angle 408 405 410 64.6700 119.8777
angle 408 405 416 32.0000 119.8906
angle 410 405 416 32.0000 120.2314
angle 402 406 403 64.6700 117.9620
angle 402 406 404 33.8100 122.3876
angle 403 406 404 33.8100 119.6433
angle 401 407 402 65.0000 119.0414
angle 402 407 402 65.0000 117.1823
angle 402 408 405 64.6700 120.0188
angle 402 408 412 32.0000 118.6843
angle 405 408 412 32.0000 121.2757
angle 401 409 411 35.0000 111.2361
angle 411 409 411 22.3000 114.4951
angle 403 410 405 64.6700 120.0106
angle 403 410 413 32.0000 119.8843
angle 405 410 413 32.0000 120.1048
strbnd 407 401 409 18.7000 18.7000
strbnd 406 402 407 18.7000 18.7000
strbnd 406 402 408 18.7000 18.7000
strbnd 407 402 408 18.7000 18.7000
strbnd 406 403 410 18.7000 18.7000
strbnd 406 403 417 11.5000 18.7000
strbnd 410 403 417 11.5000 18.7000
strbnd 406 404 414 11.5000 11.5000
strbnd 408 405 410 18.7000 18.7000
strbnd 408 405 416 11.5000 18.7000
strbnd 410 405 416 11.5000 18.7000
strbnd 402 406 403 18.7000 18.7000
strbnd 402 406 404 18.7000 18.7000
strbnd 403 406 404 18.7000 18.7000
strbnd 401 407 402 7.2000 7.2000
strbnd 402 407 402 7.2000 7.2000
strbnd 402 408 405 18.7000 18.7000
strbnd 402 408 412 11.5000 18.7000
strbnd 405 408 412 11.5000 18.7000
strbnd 401 409 411 4.3000 7.2000
strbnd 403 410 405 18.7000 18.7000
strbnd 403 410 413 11.5000 18.7000
strbnd 405 410 413 11.5000 18.7000
opbend 401 407 0 0 71.940000
opbend 401 409 0 0 71.940000
opbend 402 407 0 0 14.402388
opbend 407 401 0 0 107.91000
opbend 409 401 0 0 107.91000
opbend 411 409 0 0 5.7552000
opbend 415 401 0 0 122.29800
torsion 409 401 407 402 -0.925 0.0 1 3.073 180.0 2 1.057 0.0 3
torsion 415 401 407 402 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 407 401 409 411 0.0000 0.0 1 -0.9200 180.0 2 0.0000 0.0 3
torsion 415 401 409 411 0.0000 0.0 1 -0.6640 180.0 2 -0.3570 0.0 3
torsion 407 402 406 403 0.0000 0.0 1 14.0000 180.0 2 0.0000 0.0 3
torsion 407 402 406 404 0.0000 0.0 1 14.0000 180.0 2 0.0000 0.0 3
torsion 408 402 406 403 -0.6700 0.0 1 4.0040 180.0 2 0.0000 0.0 3
torsion 408 402 406 404 -0.6100 0.0 1 4.2120 180.0 2 0.0000 0.0 3
torsion 406 402 407 401 0.5200 0.0 1 -0.5100 180.0 2 0.5200 0.0 3
torsion 406 402 407 402 0.5200 0.0 1 -0.5100 180.0 2 0.5200 0.0 3
torsion 408 402 407 401 0.5200 0.0 1 -0.5100 180.0 2 0.5200 0.0 3
torsion 408 402 407 402 0.5200 0.0 1 -0.5100 180.0 2 0.5200 0.0 3
torsion 406 402 408 405 -0.6700 0.0 1 4.0040 180.0 2 0.0000 0.0 3
torsion 406 402 408 412 0.5500 0.0 1 4.5340 180.0 2 -0.5500 0.0 3
torsion 407 402 408 405 0.0000 0.0 1 14.0000 180.0 2 0.0000 0.0 3
torsion 407 402 408 412 0.0000 0.0 1 14.0000 180.0 2 0.0000 0.0 3
torsion 410 403 406 402 -0.6700 0.0 1 4.0040 180.0 2 0.0000 0.0 3
torsion 410 403 406 404 -0.6100 0.0 1 4.2120 180.0 2 0.0000 0.0 3
torsion 417 403 406 402 0.5500 0.0 1 4.5340 180.0 2 -0.5500 0.0 3
torsion 417 403 406 404 0.0000 0.0 1 6.1040 180.0 2 0.0000 0.0 3
torsion 406 403 410 405 -0.6700 0.0 1 4.0040 180.0 2 0.0000 0.0 3
torsion 406 403 410 413 0.5500 0.0 1 4.5340 180.0 2 -0.5500 0.0 3
torsion 417 403 410 405 0.5500 0.0 1 4.5340 180.0 2 -0.5500 0.0 3
torsion 417 403 410 413 0.0000 0.0 1 4.0720 180.0 2 0.0000 0.0 3
torsion 406 404 404 406 0.0000 0.0 1 10.0000 180.0 2 0.0000 0.0 3
torsion 406 404 404 414 0.0000 0.0 1 10.0000 180.0 2 0.0000 0.0 3
torsion 414 404 404 414 0.0000 0.0 1 10.0000 180.0 2 0.0000 0.0 3
torsion 404 404 406 402 0.5200 0.0 1 -0.5100 180.0 2 0.5200 0.0 3
torsion 404 404 406 403 0.5200 0.0 1 -0.5100 180.0 2 0.5200 0.0 3
torsion 414 404 406 402 0.0000 0.0 1 0.0000 180.0 2 -0.0900 0.0 3
torsion 414 404 406 403 0.0000 0.0 1 0.0000 180.0 2 -0.0900 0.0 3
torsion 410 405 408 402 -0.6700 0.0 1 4.0040 180.0 2 0.0000 0.0 3
torsion 410 405 408 412 0.5500 0.0 1 4.5340 180.0 2 -0.5500 0.0 3
torsion 416 405 408 402 0.5500 0.0 1 4.5340 180.0 2 -0.5500 0.0 3
torsion 416 405 408 412 0.0000 0.0 1 4.0720 180.0 2 0.0000 0.0 3
torsion 408 405 410 403 -0.6700 0.0 1 4.0040 180.0 2 0.0000 0.0 3
torsion 408 405 410 413 0.5500 0.0 1 4.5340 180.0 2 -0.5500 0.0 3
torsion 416 405 410 403 0.5500 0.0 1 4.5340 180.0 2 -0.5500 0.0 3
torsion 416 405 410 413 0.0000 0.0 1 4.0720 180.0 2 0.0000 0.0 3
pitors 401 407 6.8500
pitors 401 409 6.8500
pitors 402 406 6.8500
pitors 402 408 6.8500
pitors 403 406 6.8500
pitors 403 410 6.8500
pitors 405 408 6.8500
pitors 405 410 6.8500