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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
A67 A67 'N~2~-{8-oxo-8-[4-(9H-purin-6-yl)pipe' non-polymer 189 92 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A67
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
A67 O O O 0.000 0.000 0.000 0.000
A67 C C C 0.000 0.394 -0.281 1.113
A67 NAM N NH2 0.000 1.508 -1.023 1.266
A67 H2AM H H 0.000 2.020 -1.349 0.455
A67 H1AM H H 0.000 1.840 -1.260 2.193
A67 CA C CH1 0.000 -0.364 0.201 2.323
A67 HA H H 0.000 -0.700 -0.664 2.913
A67 CB C CH2 0.000 0.550 1.078 3.180
A67 H1B H H 0.000 0.813 1.981 2.624
A67 H2B H H 0.000 1.459 0.525 3.426
A67 CG C CH2 0.000 -0.177 1.466 4.470
A67 H1G H H 0.000 -0.441 0.562 5.024
A67 H2G H H 0.000 -1.087 2.017 4.222
A67 CD C CH2 0.000 0.736 2.343 5.327
A67 H1D H H 0.000 0.999 3.246 4.771
A67 H2D H H 0.000 1.646 1.791 5.572
A67 NE N NH1 0.000 0.040 2.713 6.561
A67 HNE H H 0.000 -0.901 2.387 6.728
A67 CZ C C 0.000 0.668 3.506 7.493
A67 NH2 N N 0.000 1.882 3.927 7.279
A67 H1H2 H H 0.000 2.333 4.482 7.923
A67 NH1 N NH2 0.000 0.015 3.853 8.652
A67 H2H1 H H 0.000 0.468 4.439 9.351
A67 H1H1 H H 0.000 -0.934 3.531 8.833
A67 N N NH1 0.000 -1.528 0.980 1.893
A67 HN H H 0.000 -1.466 1.987 1.831
A67 CCZ C C 0.000 -2.680 0.355 1.580
A67 OAR O O 0.000 -2.754 -0.853 1.656
A67 CDI C CH1 0.000 -3.876 1.158 1.138
A67 HDI H H 0.000 -4.162 1.859 1.935
A67 CBR C CH2 0.000 -3.525 1.940 -0.129
A67 H1BR H H 0.000 -3.327 1.241 -0.944
A67 H2BR H H 0.000 -2.636 2.547 0.053
A67 CBD C CH2 0.000 -4.696 2.850 -0.507
A67 H1BD H H 0.000 -4.893 3.547 0.310
A67 H2BD H H 0.000 -5.585 2.242 -0.688
A67 CBJ C CH2 0.000 -4.345 3.632 -1.774
A67 H1BJ H H 0.000 -4.147 2.933 -2.589
A67 H2BJ H H 0.000 -3.455 4.239 -1.592
A67 NCE N NH1 0.000 -5.466 4.503 -2.137
A67 HNCE H H 0.000 -6.302 4.512 -1.570
A67 CCR C C 0.000 -5.381 5.306 -3.249
A67 NAI N N 0.000 -4.301 5.295 -3.980
A67 H1AI H H 0.000 -4.229 5.852 -4.761
A67 NAC N NH2 0.000 -6.433 6.123 -3.590
A67 H2AC H H 0.000 -6.383 6.724 -4.411
A67 H1AC H H 0.000 -7.281 6.143 -3.027
A67 NCL N NH1 0.000 -4.994 0.254 0.860
A67 HNCL H H 0.000 -4.815 -0.707 0.605
A67 CDA C C 0.000 -6.262 0.704 0.942
A67 OAS O O 0.000 -6.476 1.858 1.247
A67 CDK C CH1 0.000 -7.413 -0.226 0.655
A67 HDK H H 0.000 -7.331 -0.604 -0.374
A67 CBT C CH2 0.000 -7.374 -1.402 1.635
A67 H1BT H H 0.000 -7.544 -1.035 2.649
A67 H2BT H H 0.000 -6.397 -1.886 1.583
A67 CBF C CH2 0.000 -8.465 -2.409 1.265
A67 H1BF H H 0.000 -8.295 -2.773 0.250
A67 H2BF H H 0.000 -9.441 -1.922 1.317
A67 CBL C CH2 0.000 -8.426 -3.584 2.243
A67 H1BL H H 0.000 -8.595 -3.218 3.258
A67 H2BL H H 0.000 -7.449 -4.069 2.191
A67 NCG N NH1 0.000 -9.472 -4.548 1.890
A67 HNCG H H 0.000 -10.076 -4.371 1.101
A67 CCT C C 0.000 -9.629 -5.694 2.634
A67 NAK N N 0.000 -10.559 -6.552 2.320
A67 H1AK H H 0.000 -10.680 -7.357 2.832
A67 NAE N NH2 0.000 -8.806 -5.935 3.709
A67 H2AE H H 0.000 -8.913 -6.779 4.268
A67 H1AE H H 0.000 -8.076 -5.273 3.965
A67 NCN N NH1 0.000 -8.676 0.497 0.812
A67 HNCN H H 0.000 -8.723 1.308 1.413
A67 CDC C C 0.000 -9.777 0.082 0.155
A67 OAU O O 0.000 -9.721 -0.892 -0.566
A67 CDL C CH1 0.000 -11.078 0.827 0.316
A67 HDL H H 0.000 -11.379 0.814 1.373
A67 CBU C CH2 0.000 -10.896 2.274 -0.145
A67 H1BU H H 0.000 -10.683 2.291 -1.216
A67 H2BU H H 0.000 -10.064 2.727 0.398
A67 CBG C CH2 0.000 -12.178 3.062 0.133
A67 H1BG H H 0.000 -12.391 3.043 1.204
A67 H2BG H H 0.000 -13.009 2.607 -0.409
A67 CBM C CH2 0.000 -11.997 4.509 -0.327
A67 H1BM H H 0.000 -11.783 4.526 -1.398
A67 H2BM H H 0.000 -11.164 4.962 0.216
A67 NCH N NH1 0.000 -13.224 5.265 -0.060
A67 HNCH H H 0.000 -14.016 4.806 0.367
A67 CCU C C 0.000 -13.297 6.596 -0.392
A67 NAL N N 0.000 -12.276 7.188 -0.945
A67 H1AL H H 0.000 -12.314 8.119 -1.182
A67 NAF N NH2 0.000 -14.450 7.305 -0.142
A67 H2AF H H 0.000 -14.518 8.292 -0.382
A67 H1AF H H 0.000 -15.255 6.855 0.289
A67 NCM N NH1 0.000 -12.113 0.181 -0.494
A67 HNCM H H 0.000 -11.854 -0.364 -1.304
A67 CDB C C 0.000 -13.412 0.315 -0.160
A67 OAT O O 0.000 -13.723 0.969 0.814
A67 CDJ C CH1 0.000 -14.477 -0.349 -0.993
A67 HDJ H H 0.000 -14.428 0.034 -2.022
A67 CBS C CH2 0.000 -14.251 -1.862 -1.001
A67 H1BS H H 0.000 -14.387 -2.255 0.009
A67 H2BS H H 0.000 -13.235 -2.076 -1.339
A67 CBE C CH2 0.000 -15.255 -2.524 -1.946
A67 H1BE H H 0.000 -15.118 -2.129 -2.955
A67 H2BE H H 0.000 -16.270 -2.308 -1.607
A67 CBK C CH2 0.000 -15.029 -4.037 -1.953
A67 H1BK H H 0.000 -15.165 -4.430 -0.944
A67 H2BK H H 0.000 -14.013 -4.251 -2.292
A67 NCF N NH1 0.000 -15.990 -4.670 -2.859
A67 HNCF H H 0.000 -16.662 -4.105 -3.358
A67 CCS C C 0.000 -15.978 -6.034 -3.030
A67 NAJ N N 0.000 -15.111 -6.763 -2.387
A67 H1AJ H H 0.000 -15.092 -7.718 -2.497
A67 NAD N NH2 0.000 -16.881 -6.628 -3.880
A67 H2AD H H 0.000 -16.883 -7.638 -4.015
A67 H1AD H H 0.000 -17.563 -6.070 -4.389
A67 NCK N NH1 0.000 -15.795 -0.056 -0.425
A67 HNCK H H 0.000 -15.884 0.169 0.555
A67 CCY C C 0.000 -16.890 -0.085 -1.212
A67 OAQ O O 0.000 -16.783 -0.355 -2.389
A67 CDH C CH1 0.000 -18.246 0.217 -0.627
A67 HDH H H 0.000 -18.471 -0.506 0.169
A67 CBQ C CH2 0.000 -18.247 1.632 -0.046
A67 H1BQ H H 0.000 -18.111 2.357 -0.852
A67 H2BQ H H 0.000 -17.430 1.731 0.672
A67 CBC C CH2 0.000 -19.580 1.894 0.657
A67 H1BC H H 0.000 -19.714 1.169 1.463
A67 H2BC H H 0.000 -20.396 1.793 -0.061
A67 CBI C CH2 0.000 -19.581 3.309 1.238
A67 H1BI H H 0.000 -19.446 4.033 0.431
A67 H2BI H H 0.000 -18.765 3.409 1.956
A67 NCD N NH1 0.000 -20.859 3.560 1.911
A67 HNCD H H 0.000 -21.568 2.841 1.932
A67 CCQ C C 0.000 -21.091 4.773 2.513
A67 NAH N N 0.000 -22.228 4.996 3.112
A67 H1AH H H 0.000 -22.405 5.840 3.538
A67 NAB N NH2 0.000 -20.126 5.751 2.484
A67 H2AB H H 0.000 -20.286 6.654 2.926
A67 H1AB H H 0.000 -19.235 5.590 2.019
A67 NCI N NH1 0.000 -19.262 0.120 -1.678
A67 HNCI H H 0.000 -19.005 0.258 -2.645
A67 CCW C C 0.000 -20.542 -0.154 -1.353
A67 OAO O O 0.000 -20.851 -0.319 -0.193
A67 CBN C CH2 0.000 -21.588 -0.254 -2.434
A67 H1BN H H 0.000 -21.316 -1.049 -3.131
A67 H2BN H H 0.000 -21.647 0.695 -2.971
A67 CAZ C CH2 0.000 -22.945 -0.570 -1.801
A67 H1AZ H H 0.000 -23.216 0.225 -1.104
A67 H2AZ H H 0.000 -22.884 -1.519 -1.264
A67 CAX C CH2 0.000 -24.007 -0.671 -2.898
A67 H1AX H H 0.000 -23.734 -1.466 -3.596
A67 H2AX H H 0.000 -24.067 0.278 -3.435
A67 CAY C CH2 0.000 -25.364 -0.989 -2.266
A67 H1AY H H 0.000 -25.635 -0.194 -1.568
A67 H2AY H H 0.000 -25.302 -1.937 -1.729
A67 CBA C CH2 0.000 -26.426 -1.090 -3.363
A67 H1BA H H 0.000 -26.153 -1.885 -4.060
A67 H2BA H H 0.000 -26.485 -0.141 -3.900
A67 CBO C CH2 0.000 -27.783 -1.406 -2.731
A67 H1BO H H 0.000 -28.053 -0.611 -2.033
A67 H2BO H H 0.000 -27.721 -2.355 -2.193
A67 CCX C C 0.000 -28.829 -1.506 -3.811
A67 OAP O O 0.000 -28.520 -1.341 -4.972
A67 NDM N N 0.000 -30.108 -1.780 -3.487
A67 CBV C CH2 0.000 -31.145 -1.881 -4.525
A67 H1BV H H 0.000 -30.684 -1.867 -5.515
A67 H2BV H H 0.000 -31.843 -1.046 -4.438
A67 CBX C CH2 0.000 -31.900 -3.201 -4.331
A67 H2BX H H 0.000 -31.227 -4.038 -4.526
A67 H1BX H H 0.000 -32.743 -3.245 -5.024
A67 CBW C CH2 0.000 -30.505 -1.984 -2.086
A67 H1BW H H 0.000 -31.138 -1.158 -1.754
A67 H2BW H H 0.000 -29.617 -2.038 -1.452
A67 CBY C CH2 0.000 -31.285 -3.299 -1.988
A67 H1BY H H 0.000 -31.681 -3.413 -0.976
A67 H2BY H H 0.000 -30.620 -4.135 -2.214
A67 N6 N NT 0.000 -32.395 -3.279 -2.950
A67 C6 C CR6 0.000 -33.218 -4.378 -2.781
A67 N1 N NRD6 0.000 -33.472 -5.201 -3.793
A67 C5 C CR56 0.000 -33.805 -4.651 -1.533
A67 N7 N NRD5 0.000 -33.776 -4.056 -0.316
A67 C8 C CR15 0.000 -34.515 -4.734 0.514
A67 H8 H H 0.000 -34.670 -4.482 1.556
A67 N9 N NR15 0.000 -35.064 -5.807 -0.121
A67 HN9 H H 0.000 -35.696 -6.516 0.304
A67 C4 C CR56 0.000 -34.632 -5.782 -1.422
A67 N3 N NRD6 0.000 -34.827 -6.547 -2.491
A67 C2 C CR16 0.000 -34.257 -6.252 -3.640
A67 H2 H H 0.000 -34.438 -6.896 -4.492
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
A67 O n/a C START
A67 C O CA .
A67 NAM C H1AM .
A67 H2AM NAM . .
A67 H1AM NAM . .
A67 CA C N .
A67 HA CA . .
A67 CB CA CG .
A67 H1B CB . .
A67 H2B CB . .
A67 CG CB CD .
A67 H1G CG . .
A67 H2G CG . .
A67 CD CG NE .
A67 H1D CD . .
A67 H2D CD . .
A67 NE CD CZ .
A67 HNE NE . .
A67 CZ NE NH1 .
A67 NH2 CZ H1H2 .
A67 H1H2 NH2 . .
A67 NH1 CZ H1H1 .
A67 H2H1 NH1 . .
A67 H1H1 NH1 . .
A67 N CA CCZ .
A67 HN N . .
A67 CCZ N CDI .
A67 OAR CCZ . .
A67 CDI CCZ NCL .
A67 HDI CDI . .
A67 CBR CDI CBD .
A67 H1BR CBR . .
A67 H2BR CBR . .
A67 CBD CBR CBJ .
A67 H1BD CBD . .
A67 H2BD CBD . .
A67 CBJ CBD NCE .
A67 H1BJ CBJ . .
A67 H2BJ CBJ . .
A67 NCE CBJ CCR .
A67 HNCE NCE . .
A67 CCR NCE NAC .
A67 NAI CCR H1AI .
A67 H1AI NAI . .
A67 NAC CCR H1AC .
A67 H2AC NAC . .
A67 H1AC NAC . .
A67 NCL CDI CDA .
A67 HNCL NCL . .
A67 CDA NCL CDK .
A67 OAS CDA . .
A67 CDK CDA NCN .
A67 HDK CDK . .
A67 CBT CDK CBF .
A67 H1BT CBT . .
A67 H2BT CBT . .
A67 CBF CBT CBL .
A67 H1BF CBF . .
A67 H2BF CBF . .
A67 CBL CBF NCG .
A67 H1BL CBL . .
A67 H2BL CBL . .
A67 NCG CBL CCT .
A67 HNCG NCG . .
A67 CCT NCG NAE .
A67 NAK CCT H1AK .
A67 H1AK NAK . .
A67 NAE CCT H1AE .
A67 H2AE NAE . .
A67 H1AE NAE . .
A67 NCN CDK CDC .
A67 HNCN NCN . .
A67 CDC NCN CDL .
A67 OAU CDC . .
A67 CDL CDC NCM .
A67 HDL CDL . .
A67 CBU CDL CBG .
A67 H1BU CBU . .
A67 H2BU CBU . .
A67 CBG CBU CBM .
A67 H1BG CBG . .
A67 H2BG CBG . .
A67 CBM CBG NCH .
A67 H1BM CBM . .
A67 H2BM CBM . .
A67 NCH CBM CCU .
A67 HNCH NCH . .
A67 CCU NCH NAF .
A67 NAL CCU H1AL .
A67 H1AL NAL . .
A67 NAF CCU H1AF .
A67 H2AF NAF . .
A67 H1AF NAF . .
A67 NCM CDL CDB .
A67 HNCM NCM . .
A67 CDB NCM CDJ .
A67 OAT CDB . .
A67 CDJ CDB NCK .
A67 HDJ CDJ . .
A67 CBS CDJ CBE .
A67 H1BS CBS . .
A67 H2BS CBS . .
A67 CBE CBS CBK .
A67 H1BE CBE . .
A67 H2BE CBE . .
A67 CBK CBE NCF .
A67 H1BK CBK . .
A67 H2BK CBK . .
A67 NCF CBK CCS .
A67 HNCF NCF . .
A67 CCS NCF NAD .
A67 NAJ CCS H1AJ .
A67 H1AJ NAJ . .
A67 NAD CCS H1AD .
A67 H2AD NAD . .
A67 H1AD NAD . .
A67 NCK CDJ CCY .
A67 HNCK NCK . .
A67 CCY NCK CDH .
A67 OAQ CCY . .
A67 CDH CCY NCI .
A67 HDH CDH . .
A67 CBQ CDH CBC .
A67 H1BQ CBQ . .
A67 H2BQ CBQ . .
A67 CBC CBQ CBI .
A67 H1BC CBC . .
A67 H2BC CBC . .
A67 CBI CBC NCD .
A67 H1BI CBI . .
A67 H2BI CBI . .
A67 NCD CBI CCQ .
A67 HNCD NCD . .
A67 CCQ NCD NAB .
A67 NAH CCQ H1AH .
A67 H1AH NAH . .
A67 NAB CCQ H1AB .
A67 H2AB NAB . .
A67 H1AB NAB . .
A67 NCI CDH CCW .
A67 HNCI NCI . .
A67 CCW NCI CBN .
A67 OAO CCW . .
A67 CBN CCW CAZ .
A67 H1BN CBN . .
A67 H2BN CBN . .
A67 CAZ CBN CAX .
A67 H1AZ CAZ . .
A67 H2AZ CAZ . .
A67 CAX CAZ CAY .
A67 H1AX CAX . .
A67 H2AX CAX . .
A67 CAY CAX CBA .
A67 H1AY CAY . .
A67 H2AY CAY . .
A67 CBA CAY CBO .
A67 H1BA CBA . .
A67 H2BA CBA . .
A67 CBO CBA CCX .
A67 H1BO CBO . .
A67 H2BO CBO . .
A67 CCX CBO NDM .
A67 OAP CCX . .
A67 NDM CCX CBW .
A67 CBV NDM CBX .
A67 H1BV CBV . .
A67 H2BV CBV . .
A67 CBX CBV H1BX .
A67 H2BX CBX . .
A67 H1BX CBX . .
A67 CBW NDM CBY .
A67 H1BW CBW . .
A67 H2BW CBW . .
A67 CBY CBW N6 .
A67 H1BY CBY . .
A67 H2BY CBY . .
A67 N6 CBY C6 .
A67 C6 N6 C5 .
A67 N1 C6 . .
A67 C5 C6 N7 .
A67 N7 C5 C8 .
A67 C8 N7 N9 .
A67 H8 C8 . .
A67 N9 C8 C4 .
A67 HN9 N9 . .
A67 C4 N9 N3 .
A67 N3 C4 C2 .
A67 C2 N3 H2 .
A67 H2 C2 . END
A67 N1 C2 . ADD
A67 C4 C5 . ADD
A67 N6 CBX . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
A67 N1 C2 double 1.337 0.020
A67 N1 C6 single 1.350 0.020
A67 C2 N3 single 1.337 0.020
A67 N3 C4 double 1.355 0.020
A67 C4 C5 single 1.490 0.020
A67 C4 N9 single 1.340 0.020
A67 C5 C6 double 1.490 0.020
A67 N7 C5 single 1.350 0.020
A67 C6 N6 single 1.405 0.020
A67 N6 CBX single 1.469 0.020
A67 N6 CBY single 1.469 0.020
A67 C8 N7 double 1.350 0.020
A67 N9 C8 single 1.350 0.020
A67 CBX CBV single 1.524 0.020
A67 CBV NDM single 1.455 0.020
A67 CBY CBW single 1.524 0.020
A67 CBW NDM single 1.455 0.020
A67 H2 C2 single 1.083 0.020
A67 H8 C8 single 1.083 0.020
A67 HN9 N9 single 1.040 0.020
A67 H1BV CBV single 1.092 0.020
A67 H2BV CBV single 1.092 0.020
A67 H1BW CBW single 1.092 0.020
A67 H2BW CBW single 1.092 0.020
A67 H1BX CBX single 1.092 0.020
A67 H2BX CBX single 1.092 0.020
A67 H1BY CBY single 1.092 0.020
A67 H2BY CBY single 1.092 0.020
A67 OAO CCW double 1.220 0.020
A67 OAP CCX double 1.220 0.020
A67 CAY CAX single 1.524 0.020
A67 CAX CAZ single 1.524 0.020
A67 H1AX CAX single 1.092 0.020
A67 H2AX CAX single 1.092 0.020
A67 CBA CAY single 1.524 0.020
A67 H1AY CAY single 1.092 0.020
A67 H2AY CAY single 1.092 0.020
A67 CAZ CBN single 1.524 0.020
A67 H1AZ CAZ single 1.092 0.020
A67 H2AZ CAZ single 1.092 0.020
A67 CBO CBA single 1.524 0.020
A67 H1BA CBA single 1.092 0.020
A67 H2BA CBA single 1.092 0.020
A67 CBN CCW single 1.510 0.020
A67 H1BN CBN single 1.092 0.020
A67 H2BN CBN single 1.092 0.020
A67 CCX CBO single 1.510 0.020
A67 H1BO CBO single 1.092 0.020
A67 H2BO CBO single 1.092 0.020
A67 NCI CDH single 1.450 0.020
A67 HNCI NCI single 1.010 0.020
A67 CBQ CDH single 1.524 0.020
A67 CDH CCY single 1.500 0.020
A67 HDH CDH single 1.099 0.020
A67 CBC CBQ single 1.524 0.020
A67 H1BQ CBQ single 1.092 0.020
A67 H2BQ CBQ single 1.092 0.020
A67 CBI CBC single 1.524 0.020
A67 H1BC CBC single 1.092 0.020
A67 H2BC CBC single 1.092 0.020
A67 NCD CBI single 1.450 0.020
A67 H1BI CBI single 1.092 0.020
A67 H2BI CBI single 1.092 0.020
A67 CCQ NCD single 1.330 0.020
A67 HNCD NCD single 1.010 0.020
A67 NAB CCQ single 1.332 0.020
A67 NAH CCQ double 1.260 0.020
A67 H1AB NAB single 1.010 0.020
A67 H2AB NAB single 1.010 0.020
A67 H1AH NAH single 0.954 0.020
A67 OAQ CCY double 1.220 0.020
A67 NCK CDJ single 1.450 0.020
A67 HNCK NCK single 1.010 0.020
A67 CBS CDJ single 1.524 0.020
A67 CDJ CDB single 1.500 0.020
A67 HDJ CDJ single 1.099 0.020
A67 CBE CBS single 1.524 0.020
A67 H1BS CBS single 1.092 0.020
A67 H2BS CBS single 1.092 0.020
A67 CBK CBE single 1.524 0.020
A67 H1BE CBE single 1.092 0.020
A67 H2BE CBE single 1.092 0.020
A67 NCF CBK single 1.450 0.020
A67 H1BK CBK single 1.092 0.020
A67 H2BK CBK single 1.092 0.020
A67 CCS NCF single 1.330 0.020
A67 HNCF NCF single 1.010 0.020
A67 NAD CCS single 1.332 0.020
A67 NAJ CCS double 1.260 0.020
A67 H1AD NAD single 1.010 0.020
A67 H2AD NAD single 1.010 0.020
A67 H1AJ NAJ single 0.954 0.020
A67 OAT CDB double 1.220 0.020
A67 NCM CDL single 1.450 0.020
A67 HNCM NCM single 1.010 0.020
A67 CBU CDL single 1.524 0.020
A67 CDL CDC single 1.500 0.020
A67 HDL CDL single 1.099 0.020
A67 CBG CBU single 1.524 0.020
A67 H1BU CBU single 1.092 0.020
A67 H2BU CBU single 1.092 0.020
A67 CBM CBG single 1.524 0.020
A67 H1BG CBG single 1.092 0.020
A67 H2BG CBG single 1.092 0.020
A67 NCH CBM single 1.450 0.020
A67 H1BM CBM single 1.092 0.020
A67 H2BM CBM single 1.092 0.020
A67 CCU NCH single 1.330 0.020
A67 HNCH NCH single 1.010 0.020
A67 NAF CCU single 1.332 0.020
A67 NAL CCU double 1.260 0.020
A67 H1AF NAF single 1.010 0.020
A67 H2AF NAF single 1.010 0.020
A67 H1AL NAL single 0.954 0.020
A67 OAU CDC double 1.220 0.020
A67 NCN CDK single 1.450 0.020
A67 HNCN NCN single 1.010 0.020
A67 CBT CDK single 1.524 0.020
A67 CDK CDA single 1.500 0.020
A67 HDK CDK single 1.099 0.020
A67 CBF CBT single 1.524 0.020
A67 H1BT CBT single 1.092 0.020
A67 H2BT CBT single 1.092 0.020
A67 CBL CBF single 1.524 0.020
A67 H1BF CBF single 1.092 0.020
A67 H2BF CBF single 1.092 0.020
A67 NCG CBL single 1.450 0.020
A67 H1BL CBL single 1.092 0.020
A67 H2BL CBL single 1.092 0.020
A67 CCT NCG single 1.330 0.020
A67 HNCG NCG single 1.010 0.020
A67 NAE CCT single 1.332 0.020
A67 NAK CCT double 1.260 0.020
A67 H1AE NAE single 1.010 0.020
A67 H2AE NAE single 1.010 0.020
A67 H1AK NAK single 0.954 0.020
A67 OAS CDA double 1.220 0.020
A67 NCL CDI single 1.450 0.020
A67 HNCL NCL single 1.010 0.020
A67 CBR CDI single 1.524 0.020
A67 CDI CCZ single 1.500 0.020
A67 HDI CDI single 1.099 0.020
A67 CBD CBR single 1.524 0.020
A67 H1BR CBR single 1.092 0.020
A67 H2BR CBR single 1.092 0.020
A67 CBJ CBD single 1.524 0.020
A67 H1BD CBD single 1.092 0.020
A67 H2BD CBD single 1.092 0.020
A67 NCE CBJ single 1.450 0.020
A67 H1BJ CBJ single 1.092 0.020
A67 H2BJ CBJ single 1.092 0.020
A67 CCR NCE single 1.330 0.020
A67 HNCE NCE single 1.010 0.020
A67 NAC CCR single 1.332 0.020
A67 NAI CCR double 1.260 0.020
A67 H1AC NAC single 1.010 0.020
A67 H2AC NAC single 1.010 0.020
A67 H1AI NAI single 0.954 0.020
A67 OAR CCZ double 1.220 0.020
A67 N CA single 1.450 0.020
A67 HN N single 1.010 0.020
A67 CB CA single 1.524 0.020
A67 CA C single 1.500 0.020
A67 HA CA single 1.099 0.020
A67 CG CB single 1.524 0.020
A67 H1B CB single 1.092 0.020
A67 H2B CB single 1.092 0.020
A67 CD CG single 1.524 0.020
A67 H1G CG single 1.092 0.020
A67 H2G CG single 1.092 0.020
A67 NE CD single 1.450 0.020
A67 H1D CD single 1.092 0.020
A67 H2D CD single 1.092 0.020
A67 CZ NE single 1.330 0.020
A67 HNE NE single 1.010 0.020
A67 NH1 CZ single 1.332 0.020
A67 NH2 CZ double 1.260 0.020
A67 H1H1 NH1 single 1.010 0.020
A67 H2H1 NH1 single 1.010 0.020
A67 H1H2 NH2 single 0.954 0.020
A67 C O double 1.220 0.020
A67 H1AM NAM single 1.010 0.020
A67 H2AM NAM single 1.010 0.020
A67 NDM CCX single 1.330 0.020
A67 CCW NCI single 1.330 0.020
A67 CCY NCK single 1.330 0.020
A67 CDB NCM single 1.330 0.020
A67 CDC NCN single 1.330 0.020
A67 CDA NCL single 1.330 0.020
A67 CCZ N single 1.330 0.020
A67 NAM C single 1.332 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
A67 O C NAM 123.000 3.000
A67 O C CA 120.500 3.000
A67 NAM C CA 120.000 3.000
A67 C NAM H2AM 120.000 3.000
A67 C NAM H1AM 120.000 3.000
A67 H2AM NAM H1AM 120.000 3.000
A67 C CA HA 108.810 3.000
A67 C CA CB 109.470 3.000
A67 C CA N 111.600 3.000
A67 HA CA CB 108.340 3.000
A67 HA CA N 108.550 3.000
A67 CB CA N 110.000 3.000
A67 CA CB H1B 109.470 3.000
A67 CA CB H2B 109.470 3.000
A67 CA CB CG 111.000 3.000
A67 H1B CB H2B 107.900 3.000
A67 H1B CB CG 109.470 3.000
A67 H2B CB CG 109.470 3.000
A67 CB CG H1G 109.470 3.000
A67 CB CG H2G 109.470 3.000
A67 CB CG CD 111.000 3.000
A67 H1G CG H2G 107.900 3.000
A67 H1G CG CD 109.470 3.000
A67 H2G CG CD 109.470 3.000
A67 CG CD H1D 109.470 3.000
A67 CG CD H2D 109.470 3.000
A67 CG CD NE 112.000 3.000
A67 H1D CD H2D 107.900 3.000
A67 H1D CD NE 109.470 3.000
A67 H2D CD NE 109.470 3.000
A67 CD NE HNE 118.500 3.000
A67 CD NE CZ 121.500 3.000
A67 HNE NE CZ 120.000 3.000
A67 NE CZ NH2 120.000 3.000
A67 NE CZ NH1 120.000 3.000
A67 NH2 CZ NH1 120.000 3.000
A67 CZ NH2 H1H2 120.000 3.000
A67 CZ NH1 H2H1 120.000 3.000
A67 CZ NH1 H1H1 120.000 3.000
A67 H2H1 NH1 H1H1 120.000 3.000
A67 CA N HN 118.500 3.000
A67 CA N CCZ 121.500 3.000
A67 HN N CCZ 120.000 3.000
A67 N CCZ OAR 123.000 3.000
A67 N CCZ CDI 116.500 3.000
A67 OAR CCZ CDI 120.500 3.000
A67 CCZ CDI HDI 108.810 3.000
A67 CCZ CDI CBR 109.470 3.000
A67 CCZ CDI NCL 111.600 3.000
A67 HDI CDI CBR 108.340 3.000
A67 HDI CDI NCL 108.550 3.000
A67 CBR CDI NCL 110.000 3.000
A67 CDI CBR H1BR 109.470 3.000
A67 CDI CBR H2BR 109.470 3.000
A67 CDI CBR CBD 111.000 3.000
A67 H1BR CBR H2BR 107.900 3.000
A67 H1BR CBR CBD 109.470 3.000
A67 H2BR CBR CBD 109.470 3.000
A67 CBR CBD H1BD 109.470 3.000
A67 CBR CBD H2BD 109.470 3.000
A67 CBR CBD CBJ 111.000 3.000
A67 H1BD CBD H2BD 107.900 3.000
A67 H1BD CBD CBJ 109.470 3.000
A67 H2BD CBD CBJ 109.470 3.000
A67 CBD CBJ H1BJ 109.470 3.000
A67 CBD CBJ H2BJ 109.470 3.000
A67 CBD CBJ NCE 112.000 3.000
A67 H1BJ CBJ H2BJ 107.900 3.000
A67 H1BJ CBJ NCE 109.470 3.000
A67 H2BJ CBJ NCE 109.470 3.000
A67 CBJ NCE HNCE 118.500 3.000
A67 CBJ NCE CCR 121.500 3.000
A67 HNCE NCE CCR 120.000 3.000
A67 NCE CCR NAI 120.000 3.000
A67 NCE CCR NAC 120.000 3.000
A67 NAI CCR NAC 120.000 3.000
A67 CCR NAI H1AI 120.000 3.000
A67 CCR NAC H2AC 120.000 3.000
A67 CCR NAC H1AC 120.000 3.000
A67 H2AC NAC H1AC 120.000 3.000
A67 CDI NCL HNCL 118.500 3.000
A67 CDI NCL CDA 121.500 3.000
A67 HNCL NCL CDA 120.000 3.000
A67 NCL CDA OAS 123.000 3.000
A67 NCL CDA CDK 116.500 3.000
A67 OAS CDA CDK 120.500 3.000
A67 CDA CDK HDK 108.810 3.000
A67 CDA CDK CBT 109.470 3.000
A67 CDA CDK NCN 111.600 3.000
A67 HDK CDK CBT 108.340 3.000
A67 HDK CDK NCN 108.550 3.000
A67 CBT CDK NCN 110.000 3.000
A67 CDK CBT H1BT 109.470 3.000
A67 CDK CBT H2BT 109.470 3.000
A67 CDK CBT CBF 111.000 3.000
A67 H1BT CBT H2BT 107.900 3.000
A67 H1BT CBT CBF 109.470 3.000
A67 H2BT CBT CBF 109.470 3.000
A67 CBT CBF H1BF 109.470 3.000
A67 CBT CBF H2BF 109.470 3.000
A67 CBT CBF CBL 111.000 3.000
A67 H1BF CBF H2BF 107.900 3.000
A67 H1BF CBF CBL 109.470 3.000
A67 H2BF CBF CBL 109.470 3.000
A67 CBF CBL H1BL 109.470 3.000
A67 CBF CBL H2BL 109.470 3.000
A67 CBF CBL NCG 112.000 3.000
A67 H1BL CBL H2BL 107.900 3.000
A67 H1BL CBL NCG 109.470 3.000
A67 H2BL CBL NCG 109.470 3.000
A67 CBL NCG HNCG 118.500 3.000
A67 CBL NCG CCT 121.500 3.000
A67 HNCG NCG CCT 120.000 3.000
A67 NCG CCT NAK 120.000 3.000
A67 NCG CCT NAE 120.000 3.000
A67 NAK CCT NAE 120.000 3.000
A67 CCT NAK H1AK 120.000 3.000
A67 CCT NAE H2AE 120.000 3.000
A67 CCT NAE H1AE 120.000 3.000
A67 H2AE NAE H1AE 120.000 3.000
A67 CDK NCN HNCN 118.500 3.000
A67 CDK NCN CDC 121.500 3.000
A67 HNCN NCN CDC 120.000 3.000
A67 NCN CDC OAU 123.000 3.000
A67 NCN CDC CDL 116.500 3.000
A67 OAU CDC CDL 120.500 3.000
A67 CDC CDL HDL 108.810 3.000
A67 CDC CDL CBU 109.470 3.000
A67 CDC CDL NCM 111.600 3.000
A67 HDL CDL CBU 108.340 3.000
A67 HDL CDL NCM 108.550 3.000
A67 CBU CDL NCM 110.000 3.000
A67 CDL CBU H1BU 109.470 3.000
A67 CDL CBU H2BU 109.470 3.000
A67 CDL CBU CBG 111.000 3.000
A67 H1BU CBU H2BU 107.900 3.000
A67 H1BU CBU CBG 109.470 3.000
A67 H2BU CBU CBG 109.470 3.000
A67 CBU CBG H1BG 109.470 3.000
A67 CBU CBG H2BG 109.470 3.000
A67 CBU CBG CBM 111.000 3.000
A67 H1BG CBG H2BG 107.900 3.000
A67 H1BG CBG CBM 109.470 3.000
A67 H2BG CBG CBM 109.470 3.000
A67 CBG CBM H1BM 109.470 3.000
A67 CBG CBM H2BM 109.470 3.000
A67 CBG CBM NCH 112.000 3.000
A67 H1BM CBM H2BM 107.900 3.000
A67 H1BM CBM NCH 109.470 3.000
A67 H2BM CBM NCH 109.470 3.000
A67 CBM NCH HNCH 118.500 3.000
A67 CBM NCH CCU 121.500 3.000
A67 HNCH NCH CCU 120.000 3.000
A67 NCH CCU NAL 120.000 3.000
A67 NCH CCU NAF 120.000 3.000
A67 NAL CCU NAF 120.000 3.000
A67 CCU NAL H1AL 120.000 3.000
A67 CCU NAF H2AF 120.000 3.000
A67 CCU NAF H1AF 120.000 3.000
A67 H2AF NAF H1AF 120.000 3.000
A67 CDL NCM HNCM 118.500 3.000
A67 CDL NCM CDB 121.500 3.000
A67 HNCM NCM CDB 120.000 3.000
A67 NCM CDB OAT 123.000 3.000
A67 NCM CDB CDJ 116.500 3.000
A67 OAT CDB CDJ 120.500 3.000
A67 CDB CDJ HDJ 108.810 3.000
A67 CDB CDJ CBS 109.470 3.000
A67 CDB CDJ NCK 111.600 3.000
A67 HDJ CDJ CBS 108.340 3.000
A67 HDJ CDJ NCK 108.550 3.000
A67 CBS CDJ NCK 110.000 3.000
A67 CDJ CBS H1BS 109.470 3.000
A67 CDJ CBS H2BS 109.470 3.000
A67 CDJ CBS CBE 111.000 3.000
A67 H1BS CBS H2BS 107.900 3.000
A67 H1BS CBS CBE 109.470 3.000
A67 H2BS CBS CBE 109.470 3.000
A67 CBS CBE H1BE 109.470 3.000
A67 CBS CBE H2BE 109.470 3.000
A67 CBS CBE CBK 111.000 3.000
A67 H1BE CBE H2BE 107.900 3.000
A67 H1BE CBE CBK 109.470 3.000
A67 H2BE CBE CBK 109.470 3.000
A67 CBE CBK H1BK 109.470 3.000
A67 CBE CBK H2BK 109.470 3.000
A67 CBE CBK NCF 112.000 3.000
A67 H1BK CBK H2BK 107.900 3.000
A67 H1BK CBK NCF 109.470 3.000
A67 H2BK CBK NCF 109.470 3.000
A67 CBK NCF HNCF 118.500 3.000
A67 CBK NCF CCS 121.500 3.000
A67 HNCF NCF CCS 120.000 3.000
A67 NCF CCS NAJ 120.000 3.000
A67 NCF CCS NAD 120.000 3.000
A67 NAJ CCS NAD 120.000 3.000
A67 CCS NAJ H1AJ 120.000 3.000
A67 CCS NAD H2AD 120.000 3.000
A67 CCS NAD H1AD 120.000 3.000
A67 H2AD NAD H1AD 120.000 3.000
A67 CDJ NCK HNCK 118.500 3.000
A67 CDJ NCK CCY 121.500 3.000
A67 HNCK NCK CCY 120.000 3.000
A67 NCK CCY OAQ 123.000 3.000
A67 NCK CCY CDH 116.500 3.000
A67 OAQ CCY CDH 120.500 3.000
A67 CCY CDH HDH 108.810 3.000
A67 CCY CDH CBQ 109.470 3.000
A67 CCY CDH NCI 111.600 3.000
A67 HDH CDH CBQ 108.340 3.000
A67 HDH CDH NCI 108.550 3.000
A67 CBQ CDH NCI 110.000 3.000
A67 CDH CBQ H1BQ 109.470 3.000
A67 CDH CBQ H2BQ 109.470 3.000
A67 CDH CBQ CBC 111.000 3.000
A67 H1BQ CBQ H2BQ 107.900 3.000
A67 H1BQ CBQ CBC 109.470 3.000
A67 H2BQ CBQ CBC 109.470 3.000
A67 CBQ CBC H1BC 109.470 3.000
A67 CBQ CBC H2BC 109.470 3.000
A67 CBQ CBC CBI 111.000 3.000
A67 H1BC CBC H2BC 107.900 3.000
A67 H1BC CBC CBI 109.470 3.000
A67 H2BC CBC CBI 109.470 3.000
A67 CBC CBI H1BI 109.470 3.000
A67 CBC CBI H2BI 109.470 3.000
A67 CBC CBI NCD 112.000 3.000
A67 H1BI CBI H2BI 107.900 3.000
A67 H1BI CBI NCD 109.470 3.000
A67 H2BI CBI NCD 109.470 3.000
A67 CBI NCD HNCD 118.500 3.000
A67 CBI NCD CCQ 121.500 3.000
A67 HNCD NCD CCQ 120.000 3.000
A67 NCD CCQ NAH 120.000 3.000
A67 NCD CCQ NAB 120.000 3.000
A67 NAH CCQ NAB 120.000 3.000
A67 CCQ NAH H1AH 120.000 3.000
A67 CCQ NAB H2AB 120.000 3.000
A67 CCQ NAB H1AB 120.000 3.000
A67 H2AB NAB H1AB 120.000 3.000
A67 CDH NCI HNCI 118.500 3.000
A67 CDH NCI CCW 121.500 3.000
A67 HNCI NCI CCW 120.000 3.000
A67 NCI CCW OAO 123.000 3.000
A67 NCI CCW CBN 116.500 3.000
A67 OAO CCW CBN 120.500 3.000
A67 CCW CBN H1BN 109.470 3.000
A67 CCW CBN H2BN 109.470 3.000
A67 CCW CBN CAZ 109.470 3.000
A67 H1BN CBN H2BN 107.900 3.000
A67 H1BN CBN CAZ 109.470 3.000
A67 H2BN CBN CAZ 109.470 3.000
A67 CBN CAZ H1AZ 109.470 3.000
A67 CBN CAZ H2AZ 109.470 3.000
A67 CBN CAZ CAX 111.000 3.000
A67 H1AZ CAZ H2AZ 107.900 3.000
A67 H1AZ CAZ CAX 109.470 3.000
A67 H2AZ CAZ CAX 109.470 3.000
A67 CAZ CAX H1AX 109.470 3.000
A67 CAZ CAX H2AX 109.470 3.000
A67 CAZ CAX CAY 111.000 3.000
A67 H1AX CAX H2AX 107.900 3.000
A67 H1AX CAX CAY 109.470 3.000
A67 H2AX CAX CAY 109.470 3.000
A67 CAX CAY H1AY 109.470 3.000
A67 CAX CAY H2AY 109.470 3.000
A67 CAX CAY CBA 111.000 3.000
A67 H1AY CAY H2AY 107.900 3.000
A67 H1AY CAY CBA 109.470 3.000
A67 H2AY CAY CBA 109.470 3.000
A67 CAY CBA H1BA 109.470 3.000
A67 CAY CBA H2BA 109.470 3.000
A67 CAY CBA CBO 111.000 3.000
A67 H1BA CBA H2BA 107.900 3.000
A67 H1BA CBA CBO 109.470 3.000
A67 H2BA CBA CBO 109.470 3.000
A67 CBA CBO H1BO 109.470 3.000
A67 CBA CBO H2BO 109.470 3.000
A67 CBA CBO CCX 109.470 3.000
A67 H1BO CBO H2BO 107.900 3.000
A67 H1BO CBO CCX 109.470 3.000
A67 H2BO CBO CCX 109.470 3.000
A67 CBO CCX OAP 120.500 3.000
A67 CBO CCX NDM 116.500 3.000
A67 OAP CCX NDM 123.000 3.000
A67 CCX NDM CBV 127.000 3.000
A67 CCX NDM CBW 127.000 3.000
A67 CBV NDM CBW 120.000 3.000
A67 NDM CBV H1BV 109.470 3.000
A67 NDM CBV H2BV 109.470 3.000
A67 NDM CBV CBX 105.000 3.000
A67 H1BV CBV H2BV 107.900 3.000
A67 H1BV CBV CBX 109.470 3.000
A67 H2BV CBV CBX 109.470 3.000
A67 CBV CBX H2BX 109.470 3.000
A67 CBV CBX H1BX 109.470 3.000
A67 CBV CBX N6 109.470 3.000
A67 H2BX CBX H1BX 107.900 3.000
A67 H2BX CBX N6 109.470 3.000
A67 H1BX CBX N6 109.470 3.000
A67 NDM CBW H1BW 109.470 3.000
A67 NDM CBW H2BW 109.470 3.000
A67 NDM CBW CBY 105.000 3.000
A67 H1BW CBW H2BW 107.900 3.000
A67 H1BW CBW CBY 109.470 3.000
A67 H2BW CBW CBY 109.470 3.000
A67 CBW CBY H1BY 109.470 3.000
A67 CBW CBY H2BY 109.470 3.000
A67 CBW CBY N6 109.470 3.000
A67 H1BY CBY H2BY 107.900 3.000
A67 H1BY CBY N6 109.470 3.000
A67 H2BY CBY N6 109.470 3.000
A67 CBY N6 C6 109.500 3.000
A67 CBY N6 CBX 109.470 3.000
A67 C6 N6 CBX 109.500 3.000
A67 N6 C6 N1 120.000 3.000
A67 N6 C6 C5 120.000 3.000
A67 N1 C6 C5 120.000 3.000
A67 C6 N1 C2 120.000 3.000
A67 C6 C5 N7 132.000 3.000
A67 C6 C5 C4 120.000 3.000
A67 N7 C5 C4 108.000 3.000
A67 C5 N7 C8 108.000 3.000
A67 N7 C8 H8 126.000 3.000
A67 N7 C8 N9 108.000 3.000
A67 H8 C8 N9 126.000 3.000
A67 C8 N9 HN9 126.000 3.000
A67 C8 N9 C4 108.000 3.000
A67 HN9 N9 C4 126.000 3.000
A67 N9 C4 N3 132.000 3.000
A67 N9 C4 C5 108.000 3.000
A67 N3 C4 C5 120.000 3.000
A67 C4 N3 C2 120.000 3.000
A67 N3 C2 H2 120.000 3.000
A67 N3 C2 N1 120.000 3.000
A67 H2 C2 N1 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
A67 CONST_1 O C NAM H1AM 180.000 0.000 0
A67 var_1 O C CA N 0.006 20.000 3
A67 var_2 C CA CB CG -175.024 20.000 3
A67 var_3 CA CB CG CD 180.000 20.000 3
A67 var_4 CB CG CD NE -179.966 20.000 3
A67 var_5 CG CD NE CZ -179.985 20.000 3
A67 CONST_2 CD NE CZ NH1 180.000 0.000 0
A67 CONST_3 NE CZ NH2 H1H2 180.000 0.000 0
A67 CONST_4 NE CZ NH1 H1H1 0.000 0.000 0
A67 var_6 C CA N CCZ 84.987 20.000 3
A67 CONST_5 CA N CCZ CDI 180.000 0.000 0
A67 var_7 N CCZ CDI NCL -179.991 20.000 3
A67 var_8 CCZ CDI CBR CBD -175.012 20.000 3
A67 var_9 CDI CBR CBD CBJ 180.000 20.000 3
A67 var_10 CBR CBD CBJ NCE 179.981 20.000 3
A67 var_11 CBD CBJ NCE CCR -179.977 20.000 3
A67 CONST_6 CBJ NCE CCR NAC 180.000 0.000 0
A67 CONST_7 NCE CCR NAI H1AI 180.000 0.000 0
A67 CONST_8 NCE CCR NAC H1AC 0.000 0.000 0
A67 var_12 CCZ CDI NCL CDA 155.014 20.000 3
A67 CONST_9 CDI NCL CDA CDK 180.000 0.000 0
A67 var_13 NCL CDA CDK NCN 179.981 20.000 3
A67 var_14 CDA CDK CBT CBF -174.981 20.000 3
A67 var_15 CDK CBT CBF CBL 179.973 20.000 3
A67 var_16 CBT CBF CBL NCG 179.966 20.000 3
A67 var_17 CBF CBL NCG CCT -179.993 20.000 3
A67 CONST_10 CBL NCG CCT NAE 0.000 0.000 0
A67 CONST_11 NCG CCT NAK H1AK 180.000 0.000 0
A67 CONST_12 NCG CCT NAE H1AE 0.000 0.000 0
A67 var_18 CDA CDK NCN CDC 154.980 20.000 3
A67 CONST_13 CDK NCN CDC CDL 180.000 0.000 0
A67 var_19 NCN CDC CDL NCM -179.960 20.000 3
A67 var_20 CDC CDL CBU CBG -175.014 20.000 3
A67 var_21 CDL CBU CBG CBM 180.000 20.000 3
A67 var_22 CBU CBG CBM NCH -179.985 20.000 3
A67 var_23 CBG CBM NCH CCU -179.986 20.000 3
A67 CONST_14 CBM NCH CCU NAF 180.000 0.000 0
A67 CONST_15 NCH CCU NAL H1AL 180.000 0.000 0
A67 CONST_16 NCH CCU NAF H1AF 0.000 0.000 0
A67 var_24 CDC CDL NCM CDB 155.025 20.000 3
A67 CONST_17 CDL NCM CDB CDJ 180.000 0.000 0
A67 var_25 NCM CDB CDJ NCK 179.969 20.000 3
A67 var_26 CDB CDJ CBS CBE -174.966 20.000 3
A67 var_27 CDJ CBS CBE CBK 180.000 20.000 3
A67 var_28 CBS CBE CBK NCF -179.990 20.000 3
A67 var_29 CBE CBK NCF CCS -179.993 20.000 3
A67 CONST_18 CBK NCF CCS NAD 180.000 0.000 0
A67 CONST_19 NCF CCS NAJ H1AJ 180.000 0.000 0
A67 CONST_20 NCF CCS NAD H1AD 0.000 0.000 0
A67 var_30 CDB CDJ NCK CCY 154.980 20.000 3
A67 CONST_21 CDJ NCK CCY CDH 180.000 0.000 0
A67 var_31 NCK CCY CDH NCI 179.983 20.000 3
A67 var_32 CCY CDH CBQ CBC -174.968 20.000 3
A67 var_33 CDH CBQ CBC CBI -179.951 20.000 3
A67 var_34 CBQ CBC CBI NCD 179.979 20.000 3
A67 var_35 CBC CBI NCD CCQ 179.937 20.000 3
A67 CONST_22 CBI NCD CCQ NAB 0.000 0.000 0
A67 CONST_23 NCD CCQ NAH H1AH 180.000 0.000 0
A67 CONST_24 NCD CCQ NAB H1AB 0.000 0.000 0
A67 var_36 CCY CDH NCI CCW 154.964 20.000 3
A67 CONST_25 CDH NCI CCW CBN 180.000 0.000 0
A67 var_37 NCI CCW CBN CAZ -179.959 20.000 3
A67 var_38 CCW CBN CAZ CAX -179.996 20.000 3
A67 var_39 CBN CAZ CAX CAY 179.960 20.000 3
A67 var_40 CAZ CAX CAY CBA 180.000 20.000 3
A67 var_41 CAX CAY CBA CBO -179.960 20.000 3
A67 var_42 CAY CBA CBO CCX 179.996 20.000 3
A67 var_43 CBA CBO CCX NDM 179.959 20.000 3
A67 CONST_26 CBO CCX NDM CBW 0.000 0.000 0
A67 var_44 CCX NDM CBV CBX 120.000 20.000 1
A67 var_45 NDM CBV CBX N6 60.000 20.000 3
A67 var_46 CCX NDM CBW CBY -120.000 20.000 1
A67 var_47 NDM CBW CBY N6 -60.000 20.000 3
A67 var_48 CBW CBY N6 C6 180.000 20.000 1
A67 var_49 CBY N6 CBX CBV -60.000 20.000 1
A67 var_50 CBY N6 C6 C5 55.708 20.000 1
A67 CONST_27 N6 C6 N1 C2 180.000 0.000 0
A67 CONST_28 C6 N1 C2 N3 0.000 0.000 0
A67 CONST_29 N6 C6 C5 N7 0.000 0.000 0
A67 CONST_30 C6 C5 N7 C8 180.000 0.000 0
A67 CONST_31 C5 N7 C8 N9 0.000 0.000 0
A67 CONST_32 N7 C8 N9 C4 0.000 0.000 0
A67 CONST_33 C8 N9 C4 N3 180.000 0.000 0
A67 CONST_34 N9 C4 C5 C6 180.000 0.000 0
A67 CONST_35 N9 C4 N3 C2 180.000 0.000 0
A67 CONST_36 C4 N3 C2 N1 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
A67 chir_01 N6 C6 CBX CBY positiv
A67 chir_02 CDH NCI CBQ CCY positiv
A67 chir_03 CDJ NCK CBS CDB positiv
A67 chir_04 CDL NCM CBU CDC positiv
A67 chir_05 CDK NCN CBT CDA positiv
A67 chir_06 CDI NCL CBR CCZ positiv
A67 chir_07 CA N CB C positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
A67 plan-1 N1 0.020
A67 plan-1 C2 0.020
A67 plan-1 C6 0.020
A67 plan-1 N3 0.020
A67 plan-1 H2 0.020
A67 plan-1 C4 0.020
A67 plan-1 C5 0.020
A67 plan-1 N9 0.020
A67 plan-1 N7 0.020
A67 plan-1 C8 0.020
A67 plan-1 N6 0.020
A67 plan-1 H8 0.020
A67 plan-1 HN9 0.020
A67 plan-2 NDM 0.020
A67 plan-2 CBV 0.020
A67 plan-2 CBW 0.020
A67 plan-2 CCX 0.020
A67 plan-3 CCW 0.020
A67 plan-3 OAO 0.020
A67 plan-3 CBN 0.020
A67 plan-3 NCI 0.020
A67 plan-3 HNCI 0.020
A67 plan-4 CCX 0.020
A67 plan-4 NDM 0.020
A67 plan-4 OAP 0.020
A67 plan-4 CBO 0.020
A67 plan-5 NCI 0.020
A67 plan-5 CCW 0.020
A67 plan-5 CDH 0.020
A67 plan-5 HNCI 0.020
A67 plan-6 NCD 0.020
A67 plan-6 CBI 0.020
A67 plan-6 CCQ 0.020
A67 plan-6 HNCD 0.020
A67 plan-7 CCQ 0.020
A67 plan-7 NCD 0.020
A67 plan-7 NAB 0.020
A67 plan-7 NAH 0.020
A67 plan-7 H1AH 0.020
A67 plan-7 HNCD 0.020
A67 plan-7 H2AB 0.020
A67 plan-7 H1AB 0.020
A67 plan-8 NAB 0.020
A67 plan-8 CCQ 0.020
A67 plan-8 H1AB 0.020
A67 plan-8 H2AB 0.020
A67 plan-9 CCY 0.020
A67 plan-9 CDH 0.020
A67 plan-9 OAQ 0.020
A67 plan-9 NCK 0.020
A67 plan-9 HNCK 0.020
A67 plan-10 NCK 0.020
A67 plan-10 CCY 0.020
A67 plan-10 CDJ 0.020
A67 plan-10 HNCK 0.020
A67 plan-11 NCF 0.020
A67 plan-11 CBK 0.020
A67 plan-11 CCS 0.020
A67 plan-11 HNCF 0.020
A67 plan-12 CCS 0.020
A67 plan-12 NCF 0.020
A67 plan-12 NAD 0.020
A67 plan-12 NAJ 0.020
A67 plan-12 H1AJ 0.020
A67 plan-12 HNCF 0.020
A67 plan-12 H2AD 0.020
A67 plan-12 H1AD 0.020
A67 plan-13 NAD 0.020
A67 plan-13 CCS 0.020
A67 plan-13 H1AD 0.020
A67 plan-13 H2AD 0.020
A67 plan-14 CDB 0.020
A67 plan-14 CDJ 0.020
A67 plan-14 OAT 0.020
A67 plan-14 NCM 0.020
A67 plan-14 HNCM 0.020
A67 plan-15 NCM 0.020
A67 plan-15 CDB 0.020
A67 plan-15 CDL 0.020
A67 plan-15 HNCM 0.020
A67 plan-16 NCH 0.020
A67 plan-16 CBM 0.020
A67 plan-16 CCU 0.020
A67 plan-16 HNCH 0.020
A67 plan-17 CCU 0.020
A67 plan-17 NCH 0.020
A67 plan-17 NAF 0.020
A67 plan-17 NAL 0.020
A67 plan-17 H1AL 0.020
A67 plan-17 HNCH 0.020
A67 plan-17 H2AF 0.020
A67 plan-17 H1AF 0.020
A67 plan-18 NAF 0.020
A67 plan-18 CCU 0.020
A67 plan-18 H1AF 0.020
A67 plan-18 H2AF 0.020
A67 plan-19 CDC 0.020
A67 plan-19 CDL 0.020
A67 plan-19 OAU 0.020
A67 plan-19 NCN 0.020
A67 plan-19 HNCN 0.020
A67 plan-20 NCN 0.020
A67 plan-20 CDC 0.020
A67 plan-20 CDK 0.020
A67 plan-20 HNCN 0.020
A67 plan-21 NCG 0.020
A67 plan-21 CBL 0.020
A67 plan-21 CCT 0.020
A67 plan-21 HNCG 0.020
A67 plan-22 CCT 0.020
A67 plan-22 NCG 0.020
A67 plan-22 NAE 0.020
A67 plan-22 NAK 0.020
A67 plan-22 H1AK 0.020
A67 plan-22 HNCG 0.020
A67 plan-22 H2AE 0.020
A67 plan-22 H1AE 0.020
A67 plan-23 NAE 0.020
A67 plan-23 CCT 0.020
A67 plan-23 H1AE 0.020
A67 plan-23 H2AE 0.020
A67 plan-24 CDA 0.020
A67 plan-24 CDK 0.020
A67 plan-24 OAS 0.020
A67 plan-24 NCL 0.020
A67 plan-24 HNCL 0.020
A67 plan-25 NCL 0.020
A67 plan-25 CDA 0.020
A67 plan-25 CDI 0.020
A67 plan-25 HNCL 0.020
A67 plan-26 NCE 0.020
A67 plan-26 CBJ 0.020
A67 plan-26 CCR 0.020
A67 plan-26 HNCE 0.020
A67 plan-27 CCR 0.020
A67 plan-27 NCE 0.020
A67 plan-27 NAC 0.020
A67 plan-27 NAI 0.020
A67 plan-27 H1AI 0.020
A67 plan-27 HNCE 0.020
A67 plan-27 H2AC 0.020
A67 plan-27 H1AC 0.020
A67 plan-28 NAC 0.020
A67 plan-28 CCR 0.020
A67 plan-28 H1AC 0.020
A67 plan-28 H2AC 0.020
A67 plan-29 CCZ 0.020
A67 plan-29 CDI 0.020
A67 plan-29 OAR 0.020
A67 plan-29 N 0.020
A67 plan-29 HN 0.020
A67 plan-30 N 0.020
A67 plan-30 CCZ 0.020
A67 plan-30 CA 0.020
A67 plan-30 HN 0.020
A67 plan-31 NE 0.020
A67 plan-31 CD 0.020
A67 plan-31 CZ 0.020
A67 plan-31 HNE 0.020
A67 plan-32 CZ 0.020
A67 plan-32 NE 0.020
A67 plan-32 NH1 0.020
A67 plan-32 NH2 0.020
A67 plan-32 H1H2 0.020
A67 plan-32 HNE 0.020
A67 plan-32 H2H1 0.020
A67 plan-32 H1H1 0.020
A67 plan-33 NH1 0.020
A67 plan-33 CZ 0.020
A67 plan-33 H1H1 0.020
A67 plan-33 H2H1 0.020
A67 plan-34 C 0.020
A67 plan-34 CA 0.020
A67 plan-34 O 0.020
A67 plan-34 NAM 0.020
A67 plan-34 H2AM 0.020
A67 plan-34 H1AM 0.020
A67 plan-35 NAM 0.020
A67 plan-35 C 0.020
A67 plan-35 H1AM 0.020
A67 plan-35 H2AM 0.020
# ------------------------------------------------------
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