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frcmod.fb15.release
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frcmod.fb15.release
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AMBER-FB15 parameter file. Includes new atom types for amino acid side chains and new valence / torsion parameters. See Wang et al., J Phys Chem B. (2017) DOI: 10.1021/acs.jpcb.7b02320
MASS
6+ 12.01078
6c 12.01078
6d 12.01078
6e 12.01078
6h 12.01078
6i 12.01078
6j 12.01078
6k 12.01078
6q 12.01078
6t 12.01078
6C 12.01078
6D 12.01078
6E 12.01078
6F 12.01078
6H 12.01078
6I 12.01078
6J 12.01078
6K 12.01078
6L 12.01078
6M 12.01078
6N 12.01078
6P 12.01078
6Q 12.01078
6R 12.01078
6S 12.01078
6T 12.01078
6V 12.01078
6W 12.01078
6Y 12.01078
BOND
C -C 310.00000 1.52500
C -CA 463.36708 1.39282
C -CB 447.00000 1.41900
C -CM 410.00000 1.44400
C -CT 275.09360 1.50912
C -N 408.97544 1.35201
C -N* 424.00000 1.38300
C -NA 418.00000 1.38800
C -NC 457.00000 1.35800
C -O 567.82578 1.22755
C -O2 632.33428 1.25423
C -OH 446.75905 1.36714
C -OS 450.00000 1.32300
C -H4 367.00000 1.08000
C -H5 367.00000 1.08000
CA-CA 436.40302 1.38337
CA-CB 467.77759 1.39781
CA-CM 427.00000 1.43300
CA-CN 466.84981 1.40606
CA-CT 315.86042 1.48789
CA-HA 368.92606 1.08345
CA-H4 367.00000 1.08000
CA-N2 479.42116 1.36469
CA-NA 427.00000 1.38100
CA-NC 483.00000 1.33900
CA-OH 450.00000 1.36400
CB-CB 520.00000 1.37000
CB-N* 436.00000 1.37400
CB-NB 414.00000 1.39100
CB-NC 461.00000 1.35400
CD-HA 367.00000 1.08000
CD-CD 469.00000 1.40000
CD-CM 549.00000 1.35000
CD-CT 317.00000 1.51000
CK-H5 367.00000 1.08000
CK-N* 440.00000 1.37100
CK-NB 529.00000 1.30400
CM-CM 549.00000 1.35000
CM-CT 317.00000 1.51000
CM-HA 367.00000 1.08000
CM-H4 367.00000 1.08000
CM-H5 367.00000 1.08000
CM-N* 448.00000 1.36500
CM-OS 480.00000 1.24000
CQ-H5 367.00000 1.08000
CQ-NC 502.00000 1.32400
CT-CT 290.71051 1.51445
CT-HC 355.53603 1.08818
CT-H1 354.51141 1.08765
CT-H2 340.00000 1.09000
CT-H3 340.00000 1.09000
CT-HP 346.58491 1.08728
CT-N* 337.00000 1.47500
CT-N2 336.74676 1.45975
CT-OH 320.54443 1.41605
CT-OS 320.00000 1.41000
C*-HC 367.00000 1.08000
C*-CB 385.98000 1.44202
C*-CT 315.49506 1.49118
C*-CW 542.24481 1.36697
CB-CN 444.69600 1.40978
CC-CT 314.47390 1.48323
CC-CV 508.97600 1.37869
CC-CW 514.55930 1.37420
CC-NA 421.21307 1.38035
CC-NB 407.48173 1.37597
CN-NA 426.14416 1.38727
CR-H5 375.32429 1.07840
CR-NA 469.79014 1.35157
CR-NB 483.48508 1.31782
CT-N 350.22682 1.43236
CT-N3 365.42326 1.48942
CT-NT 367.00000 1.47100
CT-S 227.18072 1.81493
CT-SH 238.66338 1.80567
CT-CY 400.00000 1.45800
CT-CZ 400.00000 1.45900
CV-H4 370.65290 1.08871
CV-NB 409.14604 1.37319
CW-H4 375.04598 1.07748
CW-NA 423.02535 1.38186
CY-NY 600.00000 1.15000
CZ-CZ 600.00000 1.20600
CZ-HZ 400.00000 1.05600
O2-P 525.00000 1.48000
OH-P 230.00000 1.61000
OS-P 230.00000 1.61000
H -N2 446.06530 1.02112
H -N* 434.00000 1.01000
H -NA 444.83657 1.02628
H -N 458.93032 1.01114
H -N3 421.96460 1.03580
H -NT 434.00000 1.01000
HO-OH 539.14533 0.96940
HO-OS 553.00000 0.96000
HS-SH 278.48170 1.33716
S -S 166.00000 2.03800
CT-F 367.00000 1.38000
CT-Cl 232.00000 1.76600
Br-CT 159.00000 1.94400
CT-I 148.00000 2.16600
CA-F 386.00000 1.35900
CA-Cl 193.00000 1.72700
CA-I 171.00000 2.07500
Br-CA 172.00000 1.89000
LP-O 600.00000 0.20000
LP-OH 600.00000 0.20000
LP-OS 600.00000 0.20000
LP-N3 600.00000 0.20000
LP-NT 600.00000 0.20000
LP-NB 600.00000 0.20000
LP-NC 600.00000 0.20000
LP-S 600.00000 0.70000
LP-SH 600.00000 0.70000
6d-C 275.09360 1.50912
6N-C 275.09360 1.50912
6D-C 275.09360 1.50912
6q-C 275.09360 1.50912
6e-C 275.09360 1.50912
6j-C 275.09360 1.50912
6F-CA 315.86042 1.48789
6Y-CA 315.86042 1.48789
6R-CT 290.71051 1.51445
6d-CT 290.71051 1.51445
6N-CT 290.71051 1.51445
6D-CT 290.71051 1.51445
6C-CT 290.71051 1.51445
6Q-6q 290.71051 1.51445
6Q-CT 290.71051 1.51445
6E-6e 290.71051 1.51445
6E-CT 290.71051 1.51445
6H-CT 290.71051 1.51445
6h-CT 290.71051 1.51445
6+-CT 290.71051 1.51445
6I-6i 290.71051 1.51445
6I-CT 290.71051 1.51445
6L-CT 290.71051 1.51445
6K-CT 290.71051 1.51445
6M-CT 290.71051 1.51445
6F-CT 290.71051 1.51445
6P-CT 290.71051 1.51445
6S-CT 290.71051 1.51445
6T-6t 290.71051 1.51445
6T-CT 290.71051 1.51445
6W-CT 290.71051 1.51445
6Y-CT 290.71051 1.51445
6V-CT 290.71051 1.51445
6c-CT 290.71051 1.51445
6J-6j 290.71051 1.51445
6J-CT 290.71051 1.51445
6k-CT 290.71051 1.51445
6R-HC 355.53603 1.08818
6d-HC 355.53603 1.08818
6N-HC 355.53603 1.08818
6D-HC 355.53603 1.08818
6Q-HC 355.53603 1.08818
6q-HC 355.53603 1.08818
6E-HC 355.53603 1.08818
6e-HC 355.53603 1.08818
6H-HC 355.53603 1.08818
6h-HC 355.53603 1.08818
6+-HC 355.53603 1.08818
6I-HC 355.53603 1.08818
6i-HC 355.53603 1.08818
6L-HC 355.53603 1.08818
6K-HC 355.53603 1.08818
6M-HC 355.53603 1.08818
6F-HC 355.53603 1.08818
6P-HC 355.53603 1.08818
6t-HC 355.53603 1.08818
6W-HC 355.53603 1.08818
6Y-HC 355.53603 1.08818
6V-HC 355.53603 1.08818
6J-HC 355.53603 1.08818
6j-HC 355.53603 1.08818
6k-HC 355.53603 1.08818
6C-H1 354.51141 1.08765
6S-H1 354.51141 1.08765
6T-H1 354.51141 1.08765
6c-H1 354.51141 1.08765
6S-OH 320.54443 1.41605
6T-OH 320.54443 1.41605
6W-C* 315.49506 1.49118
6H-CC 314.47390 1.48323
6h-CC 314.47390 1.48323
6+-CC 314.47390 1.48323
6C-SH 238.66338 1.80567
6c-SH 238.66338 1.80567
ANGLE
C -C -O 80.00000 120.00000
C -C -OH 80.00000 120.00000
CA-C -CA 62.97983 120.02151
CA-C -OH 69.92874 119.98683
CB-C -NA 70.00000 111.30000
CB-C -O 80.00000 128.80000
CM-C -NA 70.00000 114.10000
CM-C -O 80.00000 125.30000
CT-C -O 79.12132 121.18712
CT-C -O2 70.26624 117.40172
CT-C -N 70.15231 115.28581
CT-C -CT 63.00000 117.00000
CT-C -OS 80.00000 115.00000
CT-C -OH 80.13624 109.63522
N*-C -NA 70.00000 115.40000
N*-C -NC 70.00000 118.60000
N*-C -O 80.00000 120.90000
NA-C -O 80.00000 120.60000
NC-C -O 80.00000 122.50000
N -C -O 80.56829 122.88057
O -C -O 80.00000 126.00000
O -C -OH 80.03764 121.02386
O -C -OS 80.00000 125.00000
O2-C -O2 80.56125 125.70983
C -C -H4 50.00000 120.00000
CM-C -H4 50.00000 115.00000
CT-C -H4 50.00000 115.00000
H4-C -O 50.00000 120.00000
H4-C -OH 50.00000 120.00000
H5-C -N 50.00000 120.00000
H5-C -O 50.00000 119.00000
H5-C -OH 50.00000 107.00000
H5-C -OS 50.00000 107.00000
C -CA-CA 62.97721 119.97342
C -CA-HA 49.62656 119.93285
CA-CA-CA 62.88385 120.05976
CA-CA-CB 62.97119 119.91112
CA-CA-CT 69.82042 120.38660
CA-CA-HA 46.31522 119.62283
CA-CA-H4 50.00000 120.00000
CA-CA-OH 70.00000 120.00000
CA-CA-CN 62.97949 119.97946
CB-CA-HA 49.89313 119.94081
CB-CA-H4 50.00000 120.00000
CB-CA-N2 70.00000 123.50000
CB-CA-NC 70.00000 117.30000
CM-CA-N2 70.00000 120.10000
CM-CA-NC 70.00000 121.50000
CN-CA-HA 49.80307 120.10051
NA-CA-NC 70.00000 123.30000
N2-CA-NA 70.00000 116.00000
N2-CA-NC 70.00000 119.30000
N2-CA-N2 69.94573 120.01873
CA-CA-F 70.00000 121.00000
CA-CA-Cl 70.00000 118.80000
Br-CA-CA 70.00000 118.80000
CA-CA-I 70.00000 118.80000
C -CB-CB 63.00000 119.20000
C -CB-NB 70.00000 130.00000
CA-CB-CB 63.00000 117.30000
CA-CB-NB 70.00000 132.40000
CB-CB-N* 70.00000 106.20000
CB-CB-NB 70.00000 110.40000
CB-CB-NC 70.00000 127.70000
C*-CB-CA 62.93589 134.72927
C*-CB-CN 62.98834 108.74348
CA-CB-CN 62.93763 116.43607
N*-CB-NC 70.00000 126.20000
CD-CD-CM 63.00000 120.00000
CD-CD-CT 70.00000 120.00000
CM-CD-CT 70.00000 120.00000
HA-CD-HA 35.00000 119.00000
CD-CD-HA 50.00000 120.00000
CM-CD-HA 50.00000 120.00000
H5-CK-N* 50.00000 123.05000
H5-CK-NB 50.00000 123.05000
N*-CK-NB 70.00000 113.90000
C -CM-CM 63.00000 120.70000
C -CM-CT 70.00000 119.70000
C -CM-HA 50.00000 119.70000
C -CM-H4 50.00000 119.70000
CA-CM-CM 63.00000 117.00000
CA-CM-HA 50.00000 123.30000
CA-CM-H4 50.00000 123.30000
CM-CM-CT 70.00000 119.70000
CM-CM-HA 50.00000 119.70000
CM-CM-H4 50.00000 119.70000
CM-CM-N* 70.00000 121.20000
CM-CM-OS 80.00000 125.00000
H4-CM-N* 50.00000 119.10000
H4-CM-OS 50.00000 113.00000
HA-CM-HA 35.00000 120.00000
CD-CM-HA 50.00000 120.00000
CT-CM-HA 50.00000 120.00000
NC-CQ-NC 70.00000 129.10000
H5-CQ-NC 50.00000 115.45000
H1-CT-H1 36.65094 110.06455
H1-CT-N* 50.00000 109.50000
H1-CT-OH 49.91474 109.41977
H1-CT-OS 50.00000 109.50000
CM-CT-H1 50.00000 109.50000
CY-CT-H1 50.00000 110.00000
CZ-CT-H1 50.00000 110.00000
H1-CT-N 50.46019 109.45378
H1-CT-S 49.62672 109.28449
H1-CT-SH 49.72339 109.19851
H1-CT-N2 49.84693 109.78248
H1-CT-NT 50.00000 109.50000
H2-CT-H2 35.00000 109.50000
H2-CT-N* 50.00000 109.50000
H2-CT-OS 50.00000 109.50000
HP-CT-HP 34.97254 109.40593
HP-CT-N3 50.08500 109.24208
HC-CT-HC 35.38766 108.15960
CM-CT-HC 50.00000 109.50000
CD-CT-HC 50.00000 109.50000
CZ-CT-HC 50.00000 110.00000
C -CT-H1 48.48963 110.53958
C -CT-HP 50.00000 109.50000
C -CT-HC 47.90597 108.02547
C -CT-N 62.51483 106.98145
C -CT-N3 80.00000 111.20000
C -CT-CT 60.37225 111.13871
C -CT-OS 60.00000 109.50000
CA-CT-HC 49.63642 110.27836
CC-CT-CT 63.13324 112.83138
CC-CT-HC 49.72084 110.03239
CM-CT-CT 63.00000 111.00000
CM-CT-OS 50.00000 109.50000
CT-CT-CT 42.05979 109.66082
CT-CT-HC 46.76626 109.28738
CT-CT-H1 48.51972 111.20808
CT-CT-H2 50.00000 109.50000
CT-CT-HP 50.10991 109.82101
CT-CT-N* 50.00000 109.50000
CT-CT-OH 50.27076 109.85953
CT-CT-OS 50.00000 109.50000
CT-CT-S 50.08307 114.45636
CT-CT-SH 49.67688 109.26451
CA-CT-CT 62.84255 112.57229
CT-CT-N2 79.99255 109.93699
CT-CT-N 79.87291 110.50135
CT-CT-N3 79.97299 111.33933
CT-CT-NT 80.00000 111.20000
CT-CT-CY 63.00000 110.00000
CT-CT-CZ 63.00000 110.00000
C*-CT-CT 62.83997 115.00910
C*-CT-HC 49.89141 109.86168
OS-CT-OS 60.00000 101.00000
CY-CT-OS 50.00000 110.00000
CZ-CT-OS 50.00000 110.00000
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F -CT-F 77.00000 109.10000
F -CT-H1 50.00000 109.50000
CT-CT-F 50.00000 109.00000
F -CT-H2 50.00000 109.50000
CT-CT-Cl 50.00000 108.50000
Cl-CT-H1 50.00000 108.50000
Br-CT-CT 50.00000 108.00000
Br-CT-H1 50.00000 106.50000
CT-CT-I 50.00000 106.00000
CT-CC-NA 70.60069 118.47802
CT-CC-CV 69.26029 120.91483
CT-CC-NB 69.95593 120.05221
CV-CC-NA 69.80911 119.84268
CW-CC-NA 70.02687 119.98795
CW-CC-NB 70.12022 120.14191
CT-CC-CW 69.27568 120.78232
H5-CR-NA 49.75412 119.59136
H5-CR-NB 49.31663 120.26654
NA-CR-NA 70.04101 120.01203
NA-CR-NB 70.16968 120.17275
CC-CV-H4 49.87882 119.89459
CC-CV-NB 70.32819 120.34602
H4-CV-NB 49.88311 119.84195
CC-CW-H4 49.31008 120.38187
CC-CW-NA 69.82437 119.86991
C*-CW-H4 49.67345 120.13012
C*-CW-NA 69.97650 108.77412
H4-CW-NA 49.80690 119.53049
CB-C*-CT 69.90456 128.41639
CB-C*-CW 62.98429 106.45949
CT-C*-CW 69.92942 124.96215
CA-CN-CB 62.97643 122.62365
CA-CN-NA 69.97306 132.58449
CB-CN-NA 69.96812 104.72546
CT-CY-NY 80.00000 180.00000
CT-CZ-CZ 80.00000 180.00000
CZ-CZ-HZ 50.00000 180.00000
C -N -CT 49.00159 116.75533
C -N -H 43.28956 121.17347
CT-N -H 43.06077 117.09549
CT-N -CT 49.60471 117.61991
H -N -H 34.52967 119.50774
C -N*-CM 70.00000 121.60000
C -N*-CT 70.00000 117.60000
C -N*-H 50.00000 119.20000
CB-N*-CK 70.00000 105.40000
CB-N*-CT 70.00000 125.80000
CB-N*-H 50.00000 125.80000
CK-N*-CT 70.00000 128.80000
CK-N*-H 50.00000 128.80000
CM-N*-CT 70.00000 121.20000
CM-N*-H 50.00000 121.20000
CA-N2-H 50.22901 121.23164
CA-N2-CT 49.80292 123.57507
CT-N2-H 50.33040 116.53170
H -N2-H 34.73552 120.13266
CT-N3-H 50.36054 108.47442
CT-N3-CT 50.00000 109.50000
H -N3-H 36.37932 110.38305
CT-NT-H 50.00000 109.50000
CT-NT-CT 50.00000 109.50000
H -NT-H 35.00000 109.50000
C -NA-C 70.00000 126.40000
C -NA-CA 70.00000 125.20000
C -NA-H 50.00000 116.80000
CA-NA-H 50.00000 118.00000
CC-NA-CR 70.03372 119.99356
CC-NA-H 50.16338 118.44001
CR-NA-CW 69.83660 119.81410
CR-NA-H 48.35749 121.47592
CW-NA-H 49.22960 120.36867
CN-NA-CW 69.97315 111.21613
CN-NA-H 49.79688 123.22603
CB-NB-CK 70.00000 103.80000
CC-NB-CR 70.00914 117.00612
CR-NB-CV 69.96992 116.90854
C -NC-CA 70.00000 120.50000
CA-NC-CB 70.00000 112.20000
CA-NC-CQ 70.00000 118.60000
CB-NC-CQ 70.00000 111.00000
C -OH-HO 49.52303 112.14379
CA-OH-HO 50.00000 113.00000
CT-OH-HO 54.93909 107.61005
HO-OH-P 45.00000 108.50000
C -OS-CT 60.00000 117.00000
CM-OS-CT 60.00000 117.00000
CT-OS-CT 60.00000 109.50000
CT-OS-P 100.00000 120.50000
P -OS-P 100.00000 120.50000
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O2-P -O2 140.00000 119.90000
O2-P -OS 100.00000 108.23000
OH-P -OS 45.00000 102.60000
OS-P -OS 45.00000 102.60000
CT-S -CT 61.99837 99.07182
CT-S -S 68.00000 103.70000
CT-SH-HS 43.11548 95.70535
HS-SH-HS 35.00000 92.07000
CB-NB-LP 150.00000 126.00000
CC-NB-LP 150.00000 126.00000
CK-NB-LP 150.00000 126.00000
CR-NB-LP 150.00000 126.00000
CV-NB-LP 150.00000 126.00000
C -NC-LP 150.00000 120.00000
CA-NC-LP 150.00000 120.00000
CB-NC-LP 150.00000 120.00000
CQ-NC-LP 150.00000 120.00000
CT-N3-LP 150.00000 109.50000
H -N3-LP 150.00000 109.50000
CT-NT-LP 150.00000 109.50000
H -NT-LP 150.00000 109.50000
C -O -LP 150.00000 120.00000
LP-O -LP 150.00000 120.00000
C -OH-LP 150.00000 120.00000
CT-OH-LP 150.00000 109.50000
HO-OH-LP 150.00000 109.50000
LP-OH-LP 150.00000 109.50000
C -OS-LP 150.00000 109.50000
CM-OS-LP 150.00000 109.50000
CT-OS-LP 150.00000 109.50000
LP-OS-LP 150.00000 109.50000
CT-S -LP 150.00000 90.00000
CT-SH-LP 150.00000 90.00000
LP-OS-P 150.00000 109.50000
LP-S -LP 150.00000 180.00000
LP-SH-LP 150.00000 180.00000
HS-SH-LP 150.00000 90.00000
6d-C -O 79.12132 121.18712
6N-C -O 79.12132 121.18712
6q-C -O 79.12132 121.18712
6j-C -O 79.12132 121.18712
6D-C -O2 70.26624 117.40172
6e-C -O2 70.26624 117.40172
6N-C -N 70.15231 115.28581
6q-C -N 70.15231 115.28581
6d-C -OH 80.13624 109.63522
6j-C -OH 80.13624 109.63522
6F-CA-CA 69.82042 120.38660
6Y-CA-CA 69.82042 120.38660
H1-6C-H1 36.65094 110.06455
H1-6S-H1 36.65094 110.06455
H1-6c-H1 36.65094 110.06455
H1-6S-OH 49.91474 109.41977
H1-6T-OH 49.91474 109.41977
H1-6C-SH 49.72339 109.19851
H1-6c-SH 49.72339 109.19851
HC-6R-HC 35.38766 108.15960
HC-6d-HC 35.38766 108.15960
HC-6N-HC 35.38766 108.15960
HC-6D-HC 35.38766 108.15960
HC-6Q-HC 35.38766 108.15960
HC-6q-HC 35.38766 108.15960
HC-6E-HC 35.38766 108.15960
HC-6e-HC 35.38766 108.15960
HC-6H-HC 35.38766 108.15960
HC-6h-HC 35.38766 108.15960
HC-6+-HC 35.38766 108.15960
HC-6i-HC 35.38766 108.15960
HC-6L-HC 35.38766 108.15960
HC-6K-HC 35.38766 108.15960
HC-6M-HC 35.38766 108.15960
HC-6F-HC 35.38766 108.15960
HC-6P-HC 35.38766 108.15960
HC-6t-HC 35.38766 108.15960
HC-6W-HC 35.38766 108.15960
HC-6Y-HC 35.38766 108.15960
HC-6J-HC 35.38766 108.15960
HC-6j-HC 35.38766 108.15960
HC-6k-HC 35.38766 108.15960
C -6d-HC 47.90597 108.02547
C -6N-HC 47.90597 108.02547
C -6D-HC 47.90597 108.02547
C -6q-HC 47.90597 108.02547
C -6e-HC 47.90597 108.02547
C -6j-HC 47.90597 108.02547
C -6d-CT 60.37225 111.13871
C -6N-CT 60.37225 111.13871
C -6D-CT 60.37225 111.13871
6Q-6q-C 60.37225 111.13871
6E-6e-C 60.37225 111.13871
6J-6j-C 60.37225 111.13871
6R-CT-C 60.37225 111.13871
6d-CT-C 60.37225 111.13871
6N-CT-C 60.37225 111.13871
6D-CT-C 60.37225 111.13871
6C-CT-C 60.37225 111.13871
6Q-CT-C 60.37225 111.13871
6E-CT-C 60.37225 111.13871
6H-CT-C 60.37225 111.13871
6h-CT-C 60.37225 111.13871
6+-CT-C 60.37225 111.13871
6I-CT-C 60.37225 111.13871
6L-CT-C 60.37225 111.13871
6K-CT-C 60.37225 111.13871
6M-CT-C 60.37225 111.13871
6F-CT-C 60.37225 111.13871
6P-CT-C 60.37225 111.13871
6S-CT-C 60.37225 111.13871
6T-CT-C 60.37225 111.13871
6W-CT-C 60.37225 111.13871
6Y-CT-C 60.37225 111.13871
6V-CT-C 60.37225 111.13871
6c-CT-C 60.37225 111.13871
6J-CT-C 60.37225 111.13871
6k-CT-C 60.37225 111.13871
CA-6F-HC 49.63642 110.27836
CA-6Y-HC 49.63642 110.27836
CC-6H-CT 63.13324 112.83138
CC-6h-CT 63.13324 112.83138
CC-6+-CT 63.13324 112.83138
CC-6H-HC 49.72084 110.03239
CC-6h-HC 49.72084 110.03239
CC-6+-HC 49.72084 110.03239
6R-CT-CT 42.05979 109.66082
6q-6Q-CT 42.05979 109.66082
6e-6E-CT 42.05979 109.66082
6I-CT-CT 42.05979 109.66082
6i-6I-CT 42.05979 109.66082
6L-CT-CT 42.05979 109.66082
6K-CT-CT 42.05979 109.66082
6P-CT-CT 42.05979 109.66082
6t-6T-CT 42.05979 109.66082
6j-6J-CT 42.05979 109.66082
6k-CT-CT 42.05979 109.66082
CT-6R-CT 42.05979 109.66082
CT-6I-CT 42.05979 109.66082
CT-6L-CT 42.05979 109.66082
CT-6K-CT 42.05979 109.66082
CT-6M-CT 42.05979 109.66082
CT-6P-CT 42.05979 109.66082
CT-6V-CT 42.05979 109.66082
CT-6k-CT 42.05979 109.66082
6R-CT-HC 46.76626 109.28738
6Q-6q-HC 46.76626 109.28738
6q-6Q-HC 46.76626 109.28738
6E-6e-HC 46.76626 109.28738
6e-6E-HC 46.76626 109.28738
6I-6i-HC 46.76626 109.28738
6I-CT-HC 46.76626 109.28738
6i-6I-HC 46.76626 109.28738
6L-CT-HC 46.76626 109.28738
6K-CT-HC 46.76626 109.28738
6P-CT-HC 46.76626 109.28738
6T-6t-HC 46.76626 109.28738
6V-CT-HC 46.76626 109.28738
6J-6j-HC 46.76626 109.28738
6j-6J-HC 46.76626 109.28738
6k-CT-HC 46.76626 109.28738
CT-6R-HC 46.76626 109.28738
CT-6d-HC 46.76626 109.28738
CT-6N-HC 46.76626 109.28738
CT-6D-HC 46.76626 109.28738
CT-6Q-HC 46.76626 109.28738
CT-6E-HC 46.76626 109.28738
CT-6H-HC 46.76626 109.28738
CT-6h-HC 46.76626 109.28738
CT-6+-HC 46.76626 109.28738
CT-6I-HC 46.76626 109.28738
CT-6L-HC 46.76626 109.28738
CT-6K-HC 46.76626 109.28738
CT-6M-HC 46.76626 109.28738
CT-6F-HC 46.76626 109.28738
CT-6P-HC 46.76626 109.28738
CT-6W-HC 46.76626 109.28738
CT-6Y-HC 46.76626 109.28738
CT-6V-HC 46.76626 109.28738
CT-6J-HC 46.76626 109.28738
CT-6k-HC 46.76626 109.28738
6R-CT-H1 48.51972 111.20808
6d-CT-H1 48.51972 111.20808
6N-CT-H1 48.51972 111.20808
6D-CT-H1 48.51972 111.20808
6C-CT-H1 48.51972 111.20808
6Q-CT-H1 48.51972 111.20808
6E-CT-H1 48.51972 111.20808
6H-CT-H1 48.51972 111.20808
6h-CT-H1 48.51972 111.20808
6+-CT-H1 48.51972 111.20808
6I-CT-H1 48.51972 111.20808
6L-CT-H1 48.51972 111.20808
6K-CT-H1 48.51972 111.20808
6M-CT-H1 48.51972 111.20808
6F-CT-H1 48.51972 111.20808
6P-CT-H1 48.51972 111.20808
6S-CT-H1 48.51972 111.20808
6T-CT-H1 48.51972 111.20808
6t-6T-H1 48.51972 111.20808
6W-CT-H1 48.51972 111.20808
6Y-CT-H1 48.51972 111.20808
6V-CT-H1 48.51972 111.20808
6c-CT-H1 48.51972 111.20808
6J-CT-H1 48.51972 111.20808
6k-CT-H1 48.51972 111.20808
CT-6C-H1 48.51972 111.20808
CT-6S-H1 48.51972 111.20808
CT-6T-H1 48.51972 111.20808
CT-6c-H1 48.51972 111.20808
6R-CT-HP 50.10991 109.82101
6N-CT-HP 50.10991 109.82101
6D-CT-HP 50.10991 109.82101
6C-CT-HP 50.10991 109.82101
6Q-CT-HP 50.10991 109.82101
6E-CT-HP 50.10991 109.82101
6H-CT-HP 50.10991 109.82101
6h-CT-HP 50.10991 109.82101
6+-CT-HP 50.10991 109.82101
6I-CT-HP 50.10991 109.82101
6L-CT-HP 50.10991 109.82101
6K-CT-HP 50.10991 109.82101
6M-CT-HP 50.10991 109.82101
6F-CT-HP 50.10991 109.82101
6P-CT-HP 50.10991 109.82101
6S-CT-HP 50.10991 109.82101
6T-CT-HP 50.10991 109.82101
6W-CT-HP 50.10991 109.82101
6Y-CT-HP 50.10991 109.82101
6V-CT-HP 50.10991 109.82101
6t-6T-OH 50.27076 109.85953
CT-6S-OH 50.27076 109.85953
CT-6T-OH 50.27076 109.85953
6M-CT-S 50.08307 114.45636
CT-6C-SH 49.67688 109.26451
CT-6c-SH 49.67688 109.26451
CA-6F-CT 62.84255 112.57229
CA-6Y-CT 62.84255 112.57229
6R-CT-N 79.87291 110.50135
6d-CT-N 79.87291 110.50135
6N-CT-N 79.87291 110.50135
6D-CT-N 79.87291 110.50135
6C-CT-N 79.87291 110.50135
6Q-CT-N 79.87291 110.50135
6E-CT-N 79.87291 110.50135
6H-CT-N 79.87291 110.50135
6h-CT-N 79.87291 110.50135
6+-CT-N 79.87291 110.50135
6I-CT-N 79.87291 110.50135
6L-CT-N 79.87291 110.50135
6K-CT-N 79.87291 110.50135
6M-CT-N 79.87291 110.50135
6F-CT-N 79.87291 110.50135
6P-CT-N 79.87291 110.50135
6S-CT-N 79.87291 110.50135
6T-CT-N 79.87291 110.50135
6W-CT-N 79.87291 110.50135
6Y-CT-N 79.87291 110.50135
6V-CT-N 79.87291 110.50135
6c-CT-N 79.87291 110.50135
6J-CT-N 79.87291 110.50135
6k-CT-N 79.87291 110.50135
6R-CT-N3 79.97299 111.33933
6N-CT-N3 79.97299 111.33933
6D-CT-N3 79.97299 111.33933
6C-CT-N3 79.97299 111.33933
6Q-CT-N3 79.97299 111.33933
6E-CT-N3 79.97299 111.33933
6H-CT-N3 79.97299 111.33933
6h-CT-N3 79.97299 111.33933
6+-CT-N3 79.97299 111.33933
6I-CT-N3 79.97299 111.33933
6L-CT-N3 79.97299 111.33933
6K-CT-N3 79.97299 111.33933
6M-CT-N3 79.97299 111.33933
6F-CT-N3 79.97299 111.33933
6P-CT-N3 79.97299 111.33933
6S-CT-N3 79.97299 111.33933
6T-CT-N3 79.97299 111.33933
6W-CT-N3 79.97299 111.33933
6Y-CT-N3 79.97299 111.33933
6V-CT-N3 79.97299 111.33933
C*-6W-CT 62.83997 115.00910
C*-6W-HC 49.89141 109.86168
6H-CC-NA 70.60069 118.47802
6+-CC-NA 70.60069 118.47802
6H-CC-CV 69.26029 120.91483
6h-CC-NB 69.95593 120.05221
6h-CC-CW 69.27568 120.78232
6+-CC-CW 69.27568 120.78232
6W-C*-CB 69.90456 128.41639
6W-C*-CW 69.92942 124.96215
6S-OH-HO 54.93909 107.61005
6T-OH-HO 54.93909 107.61005
6C-SH-HS 43.11548 95.70535
DIHE
CT-CT-C -N 1 -0.01184 0.00000 -6.0 SCEE=1.2 SCNB=2.0
CT-CT-C -N 1 -0.02974 0.00000 -5.0 SCEE=1.2 SCNB=2.0
CT-CT-C -N 1 -0.11535 0.00000 -4.0 SCEE=1.2 SCNB=2.0
CT-CT-C -N 1 0.10642 0.81093 -3.0 SCEE=1.2 SCNB=2.0
CT-CT-C -N 1 -0.70075 -10.51754 -2.0 SCEE=1.2 SCNB=2.0
CT-CT-C -N 1 0.19389 12.35042 1.0 SCEE=1.2 SCNB=2.0
CT-CT-N -C 1 -0.06722 0.00000 -6.0 SCEE=1.2 SCNB=2.0
CT-CT-N -C 1 0.07683 0.00000 -5.0 SCEE=1.2 SCNB=2.0
CT-CT-N -C 1 -0.09777 0.00000 -4.0 SCEE=1.2 SCNB=2.0
CT-CT-N -C 1 0.02415 -13.11810 -3.0 SCEE=1.2 SCNB=2.0
CT-CT-N -C 1 0.65662 -70.04881 -2.0 SCEE=1.2 SCNB=2.0
CT-CT-N -C 1 -0.44504 -12.98507 1.0 SCEE=1.2 SCNB=2.0
N -CT-C -N 1 -0.00137 0.00000 -6.0 SCEE=1.2 SCNB=2.0
N -CT-C -N 1 -0.09892 0.00000 -5.0 SCEE=1.2 SCNB=2.0
N -CT-C -N 1 -0.00451 0.00000 -4.0 SCEE=1.2 SCNB=2.0
N -CT-C -N 1 0.22257 138.00547 -3.0 SCEE=1.2 SCNB=2.0
N -CT-C -N 1 1.71905 179.17480 -2.0 SCEE=1.2 SCNB=2.0
N -CT-C -N 1 0.38093 200.89752 1.0 SCEE=1.2 SCNB=2.0
C -N -CT-C 1 0.06991 0.00000 -6.0 SCEE=1.2 SCNB=2.0
C -N -CT-C 1 -0.09075 0.00000 -5.0 SCEE=1.2 SCNB=2.0
C -N -CT-C 1 -0.07618 0.00000 -4.0 SCEE=1.2 SCNB=2.0
C -N -CT-C 1 -0.12507 11.81714 -3.0 SCEE=1.2 SCNB=2.0
C -N -CT-C 1 0.28798 35.58886 -2.0 SCEE=1.2 SCNB=2.0
C -N -CT-C 1 0.13452 -0.58651 1.0 SCEE=1.2 SCNB=2.0
H4-CM-OS-LP 1 0.00000 180.00000 2.0 SCEE=1.2 SCNB=2.0
HA-CM-OS-LP 1 0.00000 180.00000 2.0 SCEE=1.2 SCNB=2.0
CM-CM-OS-LP 1 0.00000 180.00000 2.0 SCEE=1.2 SCNB=2.0
CT-CT-OS-LP 1 0.00000 0.00000 3.0 SCEE=1.2 SCNB=2.0
H2-CT-OS-LP 1 0.00000 0.00000 3.0 SCEE=1.2 SCNB=2.0
H1-CT-OS-LP 1 0.00000 0.00000 3.0 SCEE=1.2 SCNB=2.0
CT-CT-OH-LP 1 0.00000 0.00000 3.0 SCEE=1.2 SCNB=2.0
H1-CT-OH-LP 1 0.00000 0.00000 3.0 SCEE=1.2 SCNB=2.0
O -C -N -LP 1 0.00000 180.00000 2.0 SCEE=1.2 SCNB=2.0
CT-C -N -LP 1 0.00000 180.00000 2.0 SCEE=1.2 SCNB=2.0
CT-CT-NT-LP 1 0.00000 0.00000 3.0 SCEE=1.2 SCNB=2.0
H1-CT-NT-LP 1 0.00000 0.00000 3.0 SCEE=1.2 SCNB=2.0
HC-CT-CT-Br 1 0.00000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
HC-CT-CT-Br 1 0.55000 0.00000 1.0 SCEE=1.2 SCNB=2.0
HC-CT-CT-Cl 1 0.00000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
HC-CT-CT-Cl 1 0.25000 0.00000 1.0 SCEE=1.2 SCNB=2.0
HC-CT-CT-F 1 0.00000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
HC-CT-CT-F 1 0.19000 0.00000 1.0 SCEE=1.2 SCNB=2.0
HC-CT-CT-OH 1 0.00000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
HC-CT-CT-OH 1 0.22915 0.12029 1.0 SCEE=1.2 SCNB=2.0
HC-CT-CT-OS 1 0.00000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
HC-CT-CT-OS 1 0.25000 0.00000 1.0 SCEE=1.2 SCNB=2.0
H1-CT-CT-Br 1 0.00000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
H1-CT-CT-Br 1 0.55000 0.00000 1.0 SCEE=1.2 SCNB=2.0
H1-CT-CT-Cl 1 0.00000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
H1-CT-CT-Cl 1 0.25000 0.00000 1.0 SCEE=1.2 SCNB=2.0
H1-CT-CT-F 1 0.00000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
H1-CT-CT-F 1 0.19000 0.00000 1.0 SCEE=1.2 SCNB=2.0
H1-CT-CT-OH 1 0.00000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
H1-CT-CT-OH 1 0.72834 36.55068 1.0 SCEE=1.2 SCNB=2.0
H1-CT-CT-OS 1 0.00000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
H1-CT-CT-OS 1 0.25000 0.00000 1.0 SCEE=1.2 SCNB=2.0
Br-CT-CT-Br 1 0.00000 0.00000 3.0 SCEE=1.2 SCNB=2.0
Cl-CT-CT-Cl 1 0.00000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
Cl-CT-CT-Cl 1 0.45000 180.00000 1.0 SCEE=1.2 SCNB=2.0
F -CT-CT-F 1 0.00000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
F -CT-CT-F 1 1.20000 180.00000 1.0 SCEE=1.2 SCNB=2.0
OH-CT-CT-OH 1 0.14400 0.00000 -3.0 SCEE=1.2 SCNB=2.0
OH-CT-CT-OH 1 1.17500 0.00000 2.0 SCEE=1.2 SCNB=2.0
OS-CT-CT-OH 1 0.14400 0.00000 -3.0 SCEE=1.2 SCNB=2.0
OS-CT-CT-OH 1 1.17500 0.00000 2.0 SCEE=1.2 SCNB=2.0
OS-CT-CT-OS 1 0.14400 0.00000 -3.0 SCEE=1.2 SCNB=2.0
OS-CT-CT-OS 1 1.17500 0.00000 2.0 SCEE=1.2 SCNB=2.0
OS-CT-N*-CM 1 2.50000 0.00000 1.0 SCEE=1.2 SCNB=2.0
OS-CT-N*-CK 1 2.50000 0.00000 1.0 SCEE=1.2 SCNB=2.0
O -C -OS-CT 1 2.70000 180.00000 -2.0 SCEE=1.2 SCNB=2.0
O -C -OS-CT 1 1.40000 180.00000 1.0 SCEE=1.2 SCNB=2.0
CT-CZ-CZ-HZ 1 0.00000 0.00000 1.0 SCEE=1.2 SCNB=2.0
CT-OS-CT-N* 1 0.38300 0.00000 -3.0 SCEE=1.2 SCNB=2.0
CT-OS-CT-N* 1 0.65000 0.00000 2.0 SCEE=1.2 SCNB=2.0
CT-OS-CT-OS 1 0.10000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
CT-OS-CT-OS 1 0.85000 180.00000 -2.0 SCEE=1.2 SCNB=2.0
CT-OS-CT-OS 1 1.35000 180.00000 1.0 SCEE=1.2 SCNB=2.0
CT-CT-OS-C 1 0.38300 0.00000 -3.0 SCEE=1.2 SCNB=2.0
CT-CT-OS-C 1 0.80000 180.00000 1.0 SCEE=1.2 SCNB=2.0
CT-CT-OS-CT 1 0.38300 0.00000 -3.0 SCEE=1.2 SCNB=2.0
CT-CT-OS-CT 1 0.10000 180.00000 2.0 SCEE=1.2 SCNB=2.0
CT-CT-NT-CT 1 0.30000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
CT-CT-NT-CT 1 0.48000 180.00000 2.0 SCEE=1.2 SCNB=2.0
CT-CT-CT-CT 1 0.49580 -2.43912 -3.0 SCEE=1.2 SCNB=2.0
CT-CT-CT-CT 1 0.14215 183.43549 -2.0 SCEE=1.2 SCNB=2.0
CT-CT-CT-CT 1 0.19970 168.30905 1.0 SCEE=1.2 SCNB=2.0
CT-CM-CM-CT 1 6.65000 180.00000 -2.0 SCEE=1.2 SCNB=2.0
CT-CM-CM-CT 1 1.90000 180.00000 1.0 SCEE=1.2 SCNB=2.0
CM-CM-C -O 1 0.30000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
CM-CM-C -O 1 2.17500 180.00000 2.0 SCEE=1.2 SCNB=2.0
HO-OH-C -O 1 2.28641 163.41068 -2.0 SCEE=1.2 SCNB=2.0
HO-OH-C -O 1 1.84763 1.24912 1.0 SCEE=1.2 SCNB=2.0
HO-OH-CT-CT 1 0.16000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
HO-OH-CT-CT 1 0.25000 0.00000 1.0 SCEE=1.2 SCNB=2.0
HC-CT-CM-CM 1 0.38000 180.00000 -3.0 SCEE=1.2 SCNB=2.0
HC-CT-CM-CM 1 1.15000 0.00000 1.0 SCEE=1.2 SCNB=2.0
HC-CT-CT-CT 1 0.14796 5.26209 3.0 SCEE=1.2 SCNB=2.0
HC-CT-CT-HC 1 0.16278 -18.51930 3.0 SCEE=1.2 SCNB=2.0
HC-CT-C -O 1 -0.02665 160.56772 -3.0 SCEE=1.2 SCNB=2.0
HC-CT-C -O 1 0.88962 -3.56908 1.0 SCEE=1.2 SCNB=2.0
H1-CT-C -O 1 -0.01122 180.83857 -3.0 SCEE=1.2 SCNB=2.0
H1-CT-C -O 1 0.34682 38.27262 1.0 SCEE=1.2 SCNB=2.0
OS-P -OS-CT 1 0.25000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
OS-P -OS-CT 1 1.20000 0.00000 2.0 SCEE=1.2 SCNB=2.0
OH-P -OS-CT 1 0.25000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
OH-P -OS-CT 1 1.20000 0.00000 2.0 SCEE=1.2 SCNB=2.0
CT-S -S -CT 1 0.60000 0.00000 -3.0 SCEE=1.2 SCNB=2.0
CT-S -S -CT 1 3.50000 0.00000 2.0 SCEE=1.2 SCNB=2.0
H -N -C -O 1 1.54597 189.98526 -2.0 SCEE=1.2 SCNB=2.0
H -N -C -O 1 1.54371 -12.13489 1.0 SCEE=1.2 SCNB=2.0
X -OS-P -X 1 0.25000 0.00000 3.0 SCEE=1.2 SCNB=2.0
X -OH-P -X 1 0.25000 0.00000 3.0 SCEE=1.2 SCNB=2.0
X -CW-NA-X 1 1.49832 195.14597 2.0 SCEE=1.2 SCNB=2.0
X -CV-NB-X 1 2.41055 178.47946 2.0 SCEE=1.2 SCNB=2.0
X -CR-NB-X 1 5.02465 175.12669 2.0 SCEE=1.2 SCNB=2.0
X -CR-NA-X 1 2.47285 202.06099 2.0 SCEE=1.2 SCNB=2.0
X -C*-CW-X 1 6.38343 182.69825 2.0 SCEE=1.2 SCNB=2.0
X -C*-CB-X 1 1.60359 183.15683 2.0 SCEE=1.2 SCNB=2.0
X -CT-SH-X 1 0.37611 0.94733 3.0 SCEE=1.2 SCNB=2.0
X -CT-S -X 1 0.20354 5.44856 3.0 SCEE=1.2 SCNB=2.0
X -CT-OS-X 1 0.38333 0.00000 3.0 SCEE=1.2 SCNB=2.0
X -CT-OH-X 1 0.39226 -1.28609 3.0 SCEE=1.2 SCNB=2.0
X -CT-N3-X 1 0.19337 4.95694 3.0 SCEE=1.2 SCNB=2.0
X -CT-NT-X 1 0.30000 0.00000 3.0 SCEE=1.2 SCNB=2.0
X -CT-CT-X 1 0.17935 3.79679 3.0 SCEE=1.2 SCNB=2.0
X -CQ-NC-X 1 6.80000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -CN-NA-X 1 1.49960 190.91320 2.0 SCEE=1.2 SCNB=2.0
X -CM-OS-X 1 1.05000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -CM-N*-X 1 1.85000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -CM-CM-X 1 6.65000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -CK-NB-X 1 10.00000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -CK-N*-X 1 1.70000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -CD-CM-X 1 6.65000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -CD-CD-X 1 1.00000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -CC-NB-X 1 2.42891 165.62576 2.0 SCEE=1.2 SCNB=2.0
X -CC-NA-X 1 1.80425 186.11929 2.0 SCEE=1.2 SCNB=2.0
X -CC-CW-X 1 5.52361 167.71666 2.0 SCEE=1.2 SCNB=2.0
X -CC-CV-X 1 5.12387 168.30351 2.0 SCEE=1.2 SCNB=2.0
X -CB-NC-X 1 4.15000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -CB-NB-X 1 2.55000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -CB-N*-X 1 1.65000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -CB-CN-X 1 3.03935 188.29035 2.0 SCEE=1.2 SCNB=2.0
X -CB-CB-X 1 5.45000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -CA-OH-X 1 0.90000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -CA-NC-X 1 4.80000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -CA-NA-X 1 1.50000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -CA-N2-X 1 1.70322 187.57404 2.0 SCEE=1.2 SCNB=2.0
X -CA-CN-X 1 3.61790 176.97000 2.0 SCEE=1.2 SCNB=2.0
X -CA-CM-X 1 2.55000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -CA-CB-X 1 3.50241 174.97344 2.0 SCEE=1.2 SCNB=2.0
X -CA-CA-X 1 3.18247 182.53922 2.0 SCEE=1.2 SCNB=2.0
X -C -OS-X 1 2.70000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -C -OH-X 1 2.18144 181.91269 2.0 SCEE=1.2 SCNB=2.0
X -C -O -X 1 2.80000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -C -NC-X 1 4.00000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -C -NA-X 1 1.35000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -C -N*-X 1 1.45000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -C -N -X 1 1.86422 181.51210 2.0 SCEE=1.2 SCNB=2.0
X -C -CM-X 1 2.17500 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -C -CB-X 1 3.00000 180.00000 2.0 SCEE=1.2 SCNB=2.0
X -C -CA-X 1 3.58712 177.20947 2.0 SCEE=1.2 SCNB=2.0
X -C -C -X 1 3.62500 180.00000 2.0 SCEE=1.2 SCNB=2.0
6R-CT-C -N 1 -0.01184 0.00000 -6.0 SCEE=1.2 SCNB=2.0
6R-CT-C -N 1 -0.02974 0.00000 -5.0 SCEE=1.2 SCNB=2.0
6R-CT-C -N 1 -0.11535 0.00000 -4.0 SCEE=1.2 SCNB=2.0
6R-CT-C -N 1 0.10642 0.81093 -3.0 SCEE=1.2 SCNB=2.0
6R-CT-C -N 1 -0.70075 -10.51754 -2.0 SCEE=1.2 SCNB=2.0
6R-CT-C -N 1 0.19389 12.35042 1.0 SCEE=1.2 SCNB=2.0
6d-CT-C -N 1 -0.01184 0.00000 -6.0 SCEE=1.2 SCNB=2.0
6d-CT-C -N 1 -0.02974 0.00000 -5.0 SCEE=1.2 SCNB=2.0
6d-CT-C -N 1 -0.11535 0.00000 -4.0 SCEE=1.2 SCNB=2.0
6d-CT-C -N 1 0.10642 0.81093 -3.0 SCEE=1.2 SCNB=2.0
6d-CT-C -N 1 -0.70075 -10.51754 -2.0 SCEE=1.2 SCNB=2.0
6d-CT-C -N 1 0.19389 12.35042 1.0 SCEE=1.2 SCNB=2.0
6N-CT-C -N 1 -0.01184 0.00000 -6.0 SCEE=1.2 SCNB=2.0
6N-CT-C -N 1 -0.02974 0.00000 -5.0 SCEE=1.2 SCNB=2.0
6N-CT-C -N 1 -0.11535 0.00000 -4.0 SCEE=1.2 SCNB=2.0
6N-CT-C -N 1 0.10642 0.81093 -3.0 SCEE=1.2 SCNB=2.0
6N-CT-C -N 1 -0.70075 -10.51754 -2.0 SCEE=1.2 SCNB=2.0
6N-CT-C -N 1 0.19389 12.35042 1.0 SCEE=1.2 SCNB=2.0
6D-CT-C -N 1 -0.01184 0.00000 -6.0 SCEE=1.2 SCNB=2.0
6D-CT-C -N 1 -0.02974 0.00000 -5.0 SCEE=1.2 SCNB=2.0
6D-CT-C -N 1 -0.11535 0.00000 -4.0 SCEE=1.2 SCNB=2.0
6D-CT-C -N 1 0.10642 0.81093 -3.0 SCEE=1.2 SCNB=2.0
6D-CT-C -N 1 -0.70075 -10.51754 -2.0 SCEE=1.2 SCNB=2.0
6D-CT-C -N 1 0.19389 12.35042 1.0 SCEE=1.2 SCNB=2.0
6C-CT-C -N 1 -0.01184 0.00000 -6.0 SCEE=1.2 SCNB=2.0
6C-CT-C -N 1 -0.02974 0.00000 -5.0 SCEE=1.2 SCNB=2.0
6C-CT-C -N 1 -0.11535 0.00000 -4.0 SCEE=1.2 SCNB=2.0
6C-CT-C -N 1 0.10642 0.81093 -3.0 SCEE=1.2 SCNB=2.0
6C-CT-C -N 1 -0.70075 -10.51754 -2.0 SCEE=1.2 SCNB=2.0
6C-CT-C -N 1 0.19389 12.35042 1.0 SCEE=1.2 SCNB=2.0
6Q-6q-C -N 1 -0.01184 0.00000 -6.0 SCEE=1.2 SCNB=2.0
6Q-6q-C -N 1 -0.02974 0.00000 -5.0 SCEE=1.2 SCNB=2.0
6Q-6q-C -N 1 -0.11535 0.00000 -4.0 SCEE=1.2 SCNB=2.0
6Q-6q-C -N 1 0.10642 0.81093 -3.0 SCEE=1.2 SCNB=2.0
6Q-6q-C -N 1 -0.70075 -10.51754 -2.0 SCEE=1.2 SCNB=2.0
6Q-6q-C -N 1 0.19389 12.35042 1.0 SCEE=1.2 SCNB=2.0
6Q-CT-C -N 1 -0.01184 0.00000 -6.0 SCEE=1.2 SCNB=2.0
6Q-CT-C -N 1 -0.02974 0.00000 -5.0 SCEE=1.2 SCNB=2.0
6Q-CT-C -N 1 -0.11535 0.00000 -4.0 SCEE=1.2 SCNB=2.0
6Q-CT-C -N 1 0.10642 0.81093 -3.0 SCEE=1.2 SCNB=2.0
6Q-CT-C -N 1 -0.70075 -10.51754 -2.0 SCEE=1.2 SCNB=2.0
6Q-CT-C -N 1 0.19389 12.35042 1.0 SCEE=1.2 SCNB=2.0
6E-CT-C -N 1 -0.01184 0.00000 -6.0 SCEE=1.2 SCNB=2.0
6E-CT-C -N 1 -0.02974 0.00000 -5.0 SCEE=1.2 SCNB=2.0
6E-CT-C -N 1 -0.11535 0.00000 -4.0 SCEE=1.2 SCNB=2.0
6E-CT-C -N 1 0.10642 0.81093 -3.0 SCEE=1.2 SCNB=2.0
6E-CT-C -N 1 -0.70075 -10.51754 -2.0 SCEE=1.2 SCNB=2.0
6E-CT-C -N 1 0.19389 12.35042 1.0 SCEE=1.2 SCNB=2.0
6H-CT-C -N 1 -0.01184 0.00000 -6.0 SCEE=1.2 SCNB=2.0
6H-CT-C -N 1 -0.02974 0.00000 -5.0 SCEE=1.2 SCNB=2.0
6H-CT-C -N 1 -0.11535 0.00000 -4.0 SCEE=1.2 SCNB=2.0
6H-CT-C -N 1 0.10642 0.81093 -3.0 SCEE=1.2 SCNB=2.0
6H-CT-C -N 1 -0.70075 -10.51754 -2.0 SCEE=1.2 SCNB=2.0
6H-CT-C -N 1 0.19389 12.35042 1.0 SCEE=1.2 SCNB=2.0
6h-CT-C -N 1 -0.01184 0.00000 -6.0 SCEE=1.2 SCNB=2.0
6h-CT-C -N 1 -0.02974 0.00000 -5.0 SCEE=1.2 SCNB=2.0
6h-CT-C -N 1 -0.11535 0.00000 -4.0 SCEE=1.2 SCNB=2.0
6h-CT-C -N 1 0.10642 0.81093 -3.0 SCEE=1.2 SCNB=2.0
6h-CT-C -N 1 -0.70075 -10.51754 -2.0 SCEE=1.2 SCNB=2.0
6h-CT-C -N 1 0.19389 12.35042 1.0 SCEE=1.2 SCNB=2.0
6+-CT-C -N 1 -0.01184 0.00000 -6.0 SCEE=1.2 SCNB=2.0
6+-CT-C -N 1 -0.02974 0.00000 -5.0 SCEE=1.2 SCNB=2.0
6+-CT-C -N 1 -0.11535 0.00000 -4.0 SCEE=1.2 SCNB=2.0
6+-CT-C -N 1 0.10642 0.81093 -3.0 SCEE=1.2 SCNB=2.0
6+-CT-C -N 1 -0.70075 -10.51754 -2.0 SCEE=1.2 SCNB=2.0
6+-CT-C -N 1 0.19389 12.35042 1.0 SCEE=1.2 SCNB=2.0
6I-CT-C -N 1 -0.01184 0.00000 -6.0 SCEE=1.2 SCNB=2.0
6I-CT-C -N 1 -0.02974 0.00000 -5.0 SCEE=1.2 SCNB=2.0
6I-CT-C -N 1 -0.11535 0.00000 -4.0 SCEE=1.2 SCNB=2.0
6I-CT-C -N 1 0.10642 0.81093 -3.0 SCEE=1.2 SCNB=2.0
6I-CT-C -N 1 -0.70075 -10.51754 -2.0 SCEE=1.2 SCNB=2.0
6I-CT-C -N 1 0.19389 12.35042 1.0 SCEE=1.2 SCNB=2.0
6L-CT-C -N 1 -0.01184 0.00000 -6.0 SCEE=1.2 SCNB=2.0
6L-CT-C -N 1 -0.02974 0.00000 -5.0 SCEE=1.2 SCNB=2.0
6L-CT-C -N 1 -0.11535 0.00000 -4.0 SCEE=1.2 SCNB=2.0
6L-CT-C -N 1 0.10642 0.81093 -3.0 SCEE=1.2 SCNB=2.0
6L-CT-C -N 1 -0.70075 -10.51754 -2.0 SCEE=1.2 SCNB=2.0
6L-CT-C -N 1 0.19389 12.35042 1.0 SCEE=1.2 SCNB=2.0
6K-CT-C -N 1 -0.01184 0.00000 -6.0 SCEE=1.2 SCNB=2.0