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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
A02 A02 '. ' non-polymer 137 67 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A02
#
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
A02 O O O 0.000 0.000 0.000 0.000
A02 C C C 0.000 0.259 -1.160 0.242
A02 NAF N NH2 0.000 1.337 -1.742 -0.321
A02 H2AF H H 0.000 1.933 -1.214 -0.947
A02 H1AF H H 0.000 1.557 -2.710 -0.122
A02 CA C CH1 0.000 -0.625 -1.950 1.172
A02 HA H H 0.000 -1.040 -2.815 0.636
A02 CB C CH2 0.000 0.199 -2.438 2.367
A02 H1B H H 0.000 0.538 -1.578 2.949
A02 H2B H H 0.000 1.065 -2.997 2.007
A02 CG C CH2 0.000 -0.665 -3.343 3.246
A02 H1G H H 0.000 -1.004 -4.201 2.662
A02 H2G H H 0.000 -1.532 -2.783 3.603
A02 CD C CH2 0.000 0.157 -3.830 4.441
A02 H1D H H 0.000 0.496 -2.971 5.023
A02 H2D H H 0.000 1.024 -4.389 4.082
A02 NE N NH1 0.000 -0.671 -4.697 5.283
A02 HNE H H 0.000 -1.630 -4.883 5.028
A02 CZ C C 0.000 -0.141 -5.257 6.422
A02 NH2 N N 0.000 1.097 -5.016 6.752
A02 H1H2 H H 0.000 1.479 -5.401 7.546
A02 NH1 N NH2 0.000 -0.918 -6.071 7.212
A02 H2H1 H H 0.000 -0.540 -6.492 8.058
A02 H1H1 H H 0.000 -1.887 -6.266 6.966
A02 N N NH1 0.000 -1.719 -1.100 1.647
A02 HN H H 0.000 -1.635 -0.614 2.529
A02 CCD C C 0.000 -2.837 -0.964 0.908
A02 OAM O O 0.000 -2.939 -1.548 -0.151
A02 CCJ C CH1 0.000 -3.963 -0.090 1.397
A02 HCJ H H 0.000 -4.327 -0.467 2.363
A02 CBK C CH2 0.000 -3.457 1.344 1.567
A02 H1BK H H 0.000 -3.177 1.748 0.592
A02 H2BK H H 0.000 -2.585 1.346 2.224
A02 CBB C CH2 0.000 -4.562 2.205 2.180
A02 H1BB H H 0.000 -4.842 1.799 3.155
A02 H2BB H H 0.000 -5.434 2.202 1.522
A02 CBF C CH2 0.000 -4.056 3.639 2.350
A02 H1BF H H 0.000 -3.776 4.044 1.375
A02 H2BF H H 0.000 -3.184 3.641 3.007
A02 NBP N NH1 0.000 -5.114 4.464 2.938
A02 HNBP H H 0.000 -6.009 4.054 3.162
A02 CBX C C 0.000 -4.889 5.799 3.185
A02 NAE N N 0.000 -3.734 6.329 2.896
A02 H1AE H H 0.000 -3.563 7.260 3.064
A02 NAB N NH2 0.000 -5.883 6.573 3.737
A02 H2AB H H 0.000 -5.730 7.562 3.925
A02 H1AB H H 0.000 -6.790 6.171 3.967
A02 NBT N NH1 0.000 -5.056 -0.109 0.422
A02 HNBT H H 0.000 -4.864 -0.318 -0.548
A02 CCA C C 0.000 -6.317 0.151 0.818
A02 OAJ O O 0.000 -6.547 0.402 1.982
A02 CBH C CH2 0.000 -7.441 0.132 -0.185
A02 H1BH H H 0.000 -7.505 -0.859 -0.639
A02 H2BH H H 0.000 -7.248 0.875 -0.961
A02 CAY C CH2 0.000 -8.760 0.458 0.520
A02 H1AY H H 0.000 -8.693 1.449 0.974
A02 H2AY H H 0.000 -8.950 -0.285 1.297
A02 CAT C CH2 0.000 -9.901 0.437 -0.499
A02 H1AT H H 0.000 -9.965 -0.554 -0.952
A02 H2AT H H 0.000 -9.708 1.180 -1.276
A02 CAV C CH2 0.000 -11.220 0.764 0.206
A02 H1AV H H 0.000 -11.153 1.755 0.660
A02 H2AV H H 0.000 -11.410 0.021 0.983
A02 CBC C CH2 0.000 -12.361 0.743 -0.813
A02 H1BC H H 0.000 -12.426 -0.248 -1.266
A02 H2BC H H 0.000 -12.168 1.486 -1.590
A02 NBQ N NH1 0.000 -13.622 1.057 -0.138
A02 HNBQ H H 0.000 -13.631 1.244 0.854
A02 CCB C C 0.000 -14.771 1.096 -0.841
A02 OAK O O 0.000 -14.760 0.872 -2.034
A02 CCI C CH1 0.000 -16.070 1.418 -0.147
A02 HCI H H 0.000 -16.263 0.670 0.634
A02 CBJ C CH2 0.000 -15.978 2.806 0.487
A02 H1BJ H H 0.000 -15.875 3.558 -0.298
A02 H2BJ H H 0.000 -15.109 2.848 1.147
A02 CAZ C CH2 0.000 -17.248 3.083 1.296
A02 H1AZ H H 0.000 -17.351 2.329 2.079
A02 H2AZ H H 0.000 -18.116 3.040 0.635
A02 CAS C CH2 0.000 -17.155 4.471 1.931
A02 H1AS H H 0.000 -17.052 5.223 1.146
A02 H2AS H H 0.000 -16.286 4.512 2.590
A02 CAR C CH2 0.000 -18.425 4.747 2.740
A02 H1AR H H 0.000 -18.527 3.994 3.524
A02 H2AR H H 0.000 -19.293 4.705 2.080
A02 NAC N NH2 0.000 -18.336 6.081 3.350
A02 H2AC H H 0.000 -17.518 6.658 3.200
A02 H1AC H H 0.000 -19.094 6.432 3.924
A02 NBS N NH1 0.000 -17.163 1.398 -1.123
A02 HNBS H H 0.000 -16.971 1.566 -2.100
A02 CBZ C C 0.000 -18.425 1.154 -0.716
A02 OAI O O 0.000 -18.655 0.950 0.457
A02 CBG C CH2 0.000 -19.549 1.133 -1.720
A02 H1BG H H 0.000 -19.357 0.359 -2.466
A02 H2BG H H 0.000 -19.614 2.105 -2.214
A02 CAX C CH2 0.000 -20.867 0.836 -1.002
A02 H1AX H H 0.000 -21.058 1.610 -0.256
A02 H2AX H H 0.000 -20.801 -0.135 -0.508
A02 CAU C CH2 0.000 -22.009 0.815 -2.021
A02 H1AU H H 0.000 -21.816 0.041 -2.766
A02 H2AU H H 0.000 -22.073 1.787 -2.515
A02 CAW C CH2 0.000 -23.327 0.518 -1.303
A02 H1AW H H 0.000 -23.518 1.292 -0.557
A02 H2AW H H 0.000 -23.261 -0.454 -0.809
A02 CBD C CH2 0.000 -24.469 0.497 -2.322
A02 H1BD H H 0.000 -24.276 -0.277 -3.068
A02 H2BD H H 0.000 -24.533 1.469 -2.816
A02 NBR N NH1 0.000 -25.731 0.212 -1.635
A02 HNBR H H 0.000 -25.740 0.067 -0.636
A02 CCC C C 0.000 -26.880 0.144 -2.336
A02 OAL O O 0.000 -26.868 0.319 -3.537
A02 CCM C CH1 0.000 -28.178 -0.149 -1.631
A02 HCM H H 0.000 -28.334 0.562 -0.807
A02 CCK C CH1 0.000 -28.186 -1.599 -1.099
A02 HCK H H 0.000 -27.494 -2.226 -1.679
A02 OAN O OH1 0.000 -27.843 -1.625 0.288
A02 HOAN H H 0.000 -26.929 -1.331 0.400
A02 CCL C CH1 0.000 -29.644 -2.067 -1.306
A02 HCL H H 0.000 -29.680 -2.927 -1.990
A02 OAO O OH1 0.000 -30.246 -2.397 -0.053
A02 HOAO H H 0.000 -29.759 -3.124 0.357
A02 CCN C CH1 0.000 -30.344 -0.844 -1.938
A02 HCN H H 0.000 -30.836 -0.242 -1.161
A02 OBV O O2 0.000 -29.281 -0.090 -2.561
A02 N9 N NR5 0.000 -31.319 -1.277 -2.943
A02 C4 C CR56 0.000 -32.633 -1.597 -2.713
A02 N3 N NRD6 0.000 -33.418 -1.631 -1.641
A02 C2 C CR16 0.000 -34.680 -1.992 -1.745
A02 H2 H H 0.000 -35.292 -2.009 -0.851
A02 C8 C CR15 0.000 -31.086 -1.436 -4.276
A02 H8 H H 0.000 -30.136 -1.259 -4.766
A02 N7 N NRD5 0.000 -32.172 -1.831 -4.874
A02 C5 C CR56 0.000 -33.169 -1.951 -3.964
A02 C6 C CR6 0.000 -34.521 -2.329 -4.022
A02 N1 N NRD6 0.000 -35.227 -2.333 -2.897
A02 N6 N NH2 0.000 -35.103 -2.689 -5.225
A02 H2N6 H H 0.000 -34.560 -2.684 -6.083
A02 H1N6 H H 0.000 -36.081 -2.961 -5.264
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
A02 O n/a C START
A02 C O CA .
A02 NAF C H1AF .
A02 H2AF NAF . .
A02 H1AF NAF . .
A02 CA C N .
A02 HA CA . .
A02 CB CA CG .
A02 H1B CB . .
A02 H2B CB . .
A02 CG CB CD .
A02 H1G CG . .
A02 H2G CG . .
A02 CD CG NE .
A02 H1D CD . .
A02 H2D CD . .
A02 NE CD CZ .
A02 HNE NE . .
A02 CZ NE NH1 .
A02 NH2 CZ H1H2 .
A02 H1H2 NH2 . .
A02 NH1 CZ H1H1 .
A02 H2H1 NH1 . .
A02 H1H1 NH1 . .
A02 N CA CCD .
A02 HN N . .
A02 CCD N CCJ .
A02 OAM CCD . .
A02 CCJ CCD NBT .
A02 HCJ CCJ . .
A02 CBK CCJ CBB .
A02 H1BK CBK . .
A02 H2BK CBK . .
A02 CBB CBK CBF .
A02 H1BB CBB . .
A02 H2BB CBB . .
A02 CBF CBB NBP .
A02 H1BF CBF . .
A02 H2BF CBF . .
A02 NBP CBF CBX .
A02 HNBP NBP . .
A02 CBX NBP NAB .
A02 NAE CBX H1AE .
A02 H1AE NAE . .
A02 NAB CBX H1AB .
A02 H2AB NAB . .
A02 H1AB NAB . .
A02 NBT CCJ CCA .
A02 HNBT NBT . .
A02 CCA NBT CBH .
A02 OAJ CCA . .
A02 CBH CCA CAY .
A02 H1BH CBH . .
A02 H2BH CBH . .
A02 CAY CBH CAT .
A02 H1AY CAY . .
A02 H2AY CAY . .
A02 CAT CAY CAV .
A02 H1AT CAT . .
A02 H2AT CAT . .
A02 CAV CAT CBC .
A02 H1AV CAV . .
A02 H2AV CAV . .
A02 CBC CAV NBQ .
A02 H1BC CBC . .
A02 H2BC CBC . .
A02 NBQ CBC CCB .
A02 HNBQ NBQ . .
A02 CCB NBQ CCI .
A02 OAK CCB . .
A02 CCI CCB NBS .
A02 HCI CCI . .
A02 CBJ CCI CAZ .
A02 H1BJ CBJ . .
A02 H2BJ CBJ . .
A02 CAZ CBJ CAS .
A02 H1AZ CAZ . .
A02 H2AZ CAZ . .
A02 CAS CAZ CAR .
A02 H1AS CAS . .
A02 H2AS CAS . .
A02 CAR CAS NAC .
A02 H1AR CAR . .
A02 H2AR CAR . .
A02 NAC CAR H1AC .
A02 H2AC NAC . .
A02 H1AC NAC . .
A02 NBS CCI CBZ .
A02 HNBS NBS . .
A02 CBZ NBS CBG .
A02 OAI CBZ . .
A02 CBG CBZ CAX .
A02 H1BG CBG . .
A02 H2BG CBG . .
A02 CAX CBG CAU .
A02 H1AX CAX . .
A02 H2AX CAX . .
A02 CAU CAX CAW .
A02 H1AU CAU . .
A02 H2AU CAU . .
A02 CAW CAU CBD .
A02 H1AW CAW . .
A02 H2AW CAW . .
A02 CBD CAW NBR .
A02 H1BD CBD . .
A02 H2BD CBD . .
A02 NBR CBD CCC .
A02 HNBR NBR . .
A02 CCC NBR CCM .
A02 OAL CCC . .
A02 CCM CCC CCK .
A02 HCM CCM . .
A02 CCK CCM CCL .
A02 HCK CCK . .
A02 OAN CCK HOAN .
A02 HOAN OAN . .
A02 CCL CCK CCN .
A02 HCL CCL . .
A02 OAO CCL HOAO .
A02 HOAO OAO . .
A02 CCN CCL N9 .
A02 HCN CCN . .
A02 OBV CCN . .
A02 N9 CCN C8 .
A02 C4 N9 N3 .
A02 N3 C4 C2 .
A02 C2 N3 H2 .
A02 H2 C2 . .
A02 C8 N9 N7 .
A02 H8 C8 . .
A02 N7 C8 C5 .
A02 C5 N7 C6 .
A02 C6 C5 N6 .
A02 N1 C6 . .
A02 N6 C6 H1N6 .
A02 H2N6 N6 . .
A02 H1N6 N6 . END
A02 N1 C2 . ADD
A02 C4 C5 . ADD
A02 OBV CCM . 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
A02 N1 C2 double 1.337 0.020
A02 N1 C6 single 1.350 0.020
A02 C2 N3 single 1.337 0.020
A02 H2 C2 single 1.083 0.020
A02 N3 C4 double 1.355 0.020
A02 C4 C5 single 1.490 0.020
A02 C4 N9 single 1.337 0.020
A02 C6 C5 double 1.490 0.020
A02 C5 N7 single 1.350 0.020
A02 N6 C6 single 1.355 0.020
A02 H1N6 N6 single 1.010 0.020
A02 H2N6 N6 single 1.010 0.020
A02 N7 C8 double 1.350 0.020
A02 C8 N9 single 1.337 0.020
A02 H8 C8 single 1.083 0.020
A02 N9 CCN single 1.485 0.020
A02 OAL CCC double 1.220 0.020
A02 OAN CCK single 1.432 0.020
A02 HOAN OAN single 0.967 0.020
A02 OAO CCL single 1.432 0.020
A02 HOAO OAO single 0.967 0.020
A02 OBV CCM single 1.426 0.020
A02 OBV CCN single 1.426 0.020
A02 CCM CCC single 1.500 0.020
A02 CCL CCK single 1.524 0.020
A02 CCK CCM single 1.524 0.020
A02 HCK CCK single 1.099 0.020
A02 CCN CCL single 1.524 0.020
A02 HCL CCL single 1.099 0.020
A02 HCM CCM single 1.099 0.020
A02 HCN CCN single 1.099 0.020
A02 OAI CBZ double 1.220 0.020
A02 CBG CBZ single 1.510 0.020
A02 CAX CBG single 1.524 0.020
A02 H1BG CBG single 1.092 0.020
A02 H2BG CBG single 1.092 0.020
A02 CAU CAX single 1.524 0.020
A02 H1AX CAX single 1.092 0.020
A02 H2AX CAX single 1.092 0.020
A02 CAW CAU single 1.524 0.020
A02 H1AU CAU single 1.092 0.020
A02 H2AU CAU single 1.092 0.020
A02 CBD CAW single 1.524 0.020
A02 H1AW CAW single 1.092 0.020
A02 H2AW CAW single 1.092 0.020
A02 NBR CBD single 1.450 0.020
A02 H1BD CBD single 1.092 0.020
A02 H2BD CBD single 1.092 0.020
A02 HNBR NBR single 1.010 0.020
A02 NBS CCI single 1.450 0.020
A02 HNBS NBS single 1.010 0.020
A02 CCI CCB single 1.500 0.020
A02 CBJ CCI single 1.524 0.020
A02 HCI CCI single 1.099 0.020
A02 OAK CCB double 1.220 0.020
A02 CAZ CBJ single 1.524 0.020
A02 H1BJ CBJ single 1.092 0.020
A02 H2BJ CBJ single 1.092 0.020
A02 CAS CAZ single 1.524 0.020
A02 H1AZ CAZ single 1.092 0.020
A02 H2AZ CAZ single 1.092 0.020
A02 CAR CAS single 1.524 0.020
A02 H1AS CAS single 1.092 0.020
A02 H2AS CAS single 1.092 0.020
A02 NAC CAR single 1.450 0.020
A02 H1AR CAR single 1.092 0.020
A02 H2AR CAR single 1.092 0.020
A02 H1AC NAC single 1.010 0.020
A02 H2AC NAC single 1.010 0.020
A02 OAJ CCA double 1.220 0.020
A02 CBH CCA single 1.510 0.020
A02 CAY CBH single 1.524 0.020
A02 H1BH CBH single 1.092 0.020
A02 H2BH CBH single 1.092 0.020
A02 CAT CAY single 1.524 0.020
A02 H1AY CAY single 1.092 0.020
A02 H2AY CAY single 1.092 0.020
A02 CAV CAT single 1.524 0.020
A02 H1AT CAT single 1.092 0.020
A02 H2AT CAT single 1.092 0.020
A02 CBC CAV single 1.524 0.020
A02 H1AV CAV single 1.092 0.020
A02 H2AV CAV single 1.092 0.020
A02 NBQ CBC single 1.450 0.020
A02 H1BC CBC single 1.092 0.020
A02 H2BC CBC single 1.092 0.020
A02 HNBQ NBQ single 1.010 0.020
A02 NBT CCJ single 1.450 0.020
A02 HNBT NBT single 1.010 0.020
A02 CBK CCJ single 1.524 0.020
A02 CCJ CCD single 1.500 0.020
A02 HCJ CCJ single 1.099 0.020
A02 CBB CBK single 1.524 0.020
A02 H1BK CBK single 1.092 0.020
A02 H2BK CBK single 1.092 0.020
A02 CBF CBB single 1.524 0.020
A02 H1BB CBB single 1.092 0.020
A02 H2BB CBB single 1.092 0.020
A02 NBP CBF single 1.450 0.020
A02 H1BF CBF single 1.092 0.020
A02 H2BF CBF single 1.092 0.020
A02 CBX NBP single 1.330 0.020
A02 HNBP NBP single 1.010 0.020
A02 NAB CBX single 1.332 0.020
A02 NAE CBX double 1.260 0.020
A02 H1AB NAB single 1.010 0.020
A02 H2AB NAB single 1.010 0.020
A02 H1AE NAE single 0.954 0.020
A02 OAM CCD double 1.220 0.020
A02 N CA single 1.450 0.020
A02 HN N single 1.010 0.020
A02 CB CA single 1.524 0.020
A02 CA C single 1.500 0.020
A02 HA CA single 1.099 0.020
A02 CG CB single 1.524 0.020
A02 H1B CB single 1.092 0.020
A02 H2B CB single 1.092 0.020
A02 CD CG single 1.524 0.020
A02 H1G CG single 1.092 0.020
A02 H2G CG single 1.092 0.020
A02 NE CD single 1.450 0.020
A02 H1D CD single 1.092 0.020
A02 H2D CD single 1.092 0.020
A02 CZ NE single 1.330 0.020
A02 HNE NE single 1.010 0.020
A02 NH1 CZ single 1.332 0.020
A02 NH2 CZ double 1.260 0.020
A02 H1H1 NH1 single 1.010 0.020
A02 H2H1 NH1 single 1.010 0.020
A02 H1H2 NH2 single 0.954 0.020
A02 C O double 1.220 0.020
A02 H1AF NAF single 1.010 0.020
A02 H2AF NAF single 1.010 0.020
A02 CCC NBR single 1.330 0.020
A02 CBZ NBS single 1.330 0.020
A02 CCB NBQ single 1.330 0.020
A02 CCA NBT single 1.330 0.020
A02 CCD N single 1.330 0.020
A02 NAF 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
A02 O C NAF 123.000 3.000
A02 O C CA 120.500 3.000
A02 NAF C CA 120.000 3.000
A02 C NAF H2AF 120.000 3.000
A02 C NAF H1AF 120.000 3.000
A02 H2AF NAF H1AF 120.000 3.000
A02 C CA HA 108.810 3.000
A02 C CA CB 109.470 3.000
A02 C CA N 111.600 3.000
A02 HA CA CB 108.340 3.000
A02 HA CA N 108.550 3.000
A02 CB CA N 110.000 3.000
A02 CA CB H1B 109.470 3.000
A02 CA CB H2B 109.470 3.000
A02 CA CB CG 111.000 3.000
A02 H1B CB H2B 107.900 3.000
A02 H1B CB CG 109.470 3.000
A02 H2B CB CG 109.470 3.000
A02 CB CG H1G 109.470 3.000
A02 CB CG H2G 109.470 3.000
A02 CB CG CD 111.000 3.000
A02 H1G CG H2G 107.900 3.000
A02 H1G CG CD 109.470 3.000
A02 H2G CG CD 109.470 3.000
A02 CG CD H1D 109.470 3.000
A02 CG CD H2D 109.470 3.000
A02 CG CD NE 112.000 3.000
A02 H1D CD H2D 107.900 3.000
A02 H1D CD NE 109.470 3.000
A02 H2D CD NE 109.470 3.000
A02 CD NE HNE 118.500 3.000
A02 CD NE CZ 121.500 3.000
A02 HNE NE CZ 120.000 3.000
A02 NE CZ NH2 120.000 3.000
A02 NE CZ NH1 120.000 3.000
A02 NH2 CZ NH1 120.000 3.000
A02 CZ NH2 H1H2 120.000 3.000
A02 CZ NH1 H2H1 120.000 3.000
A02 CZ NH1 H1H1 120.000 3.000
A02 H2H1 NH1 H1H1 120.000 3.000
A02 CA N HN 118.500 3.000
A02 CA N CCD 121.500 3.000
A02 HN N CCD 120.000 3.000
A02 N CCD OAM 123.000 3.000
A02 N CCD CCJ 116.500 3.000
A02 OAM CCD CCJ 120.500 3.000
A02 CCD CCJ HCJ 108.810 3.000
A02 CCD CCJ CBK 109.470 3.000
A02 CCD CCJ NBT 111.600 3.000
A02 HCJ CCJ CBK 108.340 3.000
A02 HCJ CCJ NBT 108.550 3.000
A02 CBK CCJ NBT 110.000 3.000
A02 CCJ CBK H1BK 109.470 3.000
A02 CCJ CBK H2BK 109.470 3.000
A02 CCJ CBK CBB 111.000 3.000
A02 H1BK CBK H2BK 107.900 3.000
A02 H1BK CBK CBB 109.470 3.000
A02 H2BK CBK CBB 109.470 3.000
A02 CBK CBB H1BB 109.470 3.000
A02 CBK CBB H2BB 109.470 3.000
A02 CBK CBB CBF 111.000 3.000
A02 H1BB CBB H2BB 107.900 3.000
A02 H1BB CBB CBF 109.470 3.000
A02 H2BB CBB CBF 109.470 3.000
A02 CBB CBF H1BF 109.470 3.000
A02 CBB CBF H2BF 109.470 3.000
A02 CBB CBF NBP 112.000 3.000
A02 H1BF CBF H2BF 107.900 3.000
A02 H1BF CBF NBP 109.470 3.000
A02 H2BF CBF NBP 109.470 3.000
A02 CBF NBP HNBP 118.500 3.000
A02 CBF NBP CBX 121.500 3.000
A02 HNBP NBP CBX 120.000 3.000
A02 NBP CBX NAE 120.000 3.000
A02 NBP CBX NAB 120.000 3.000
A02 NAE CBX NAB 120.000 3.000
A02 CBX NAE H1AE 120.000 3.000
A02 CBX NAB H2AB 120.000 3.000
A02 CBX NAB H1AB 120.000 3.000
A02 H2AB NAB H1AB 120.000 3.000
A02 CCJ NBT HNBT 118.500 3.000
A02 CCJ NBT CCA 121.500 3.000
A02 HNBT NBT CCA 120.000 3.000
A02 NBT CCA OAJ 123.000 3.000
A02 NBT CCA CBH 116.500 3.000
A02 OAJ CCA CBH 120.500 3.000
A02 CCA CBH H1BH 109.470 3.000
A02 CCA CBH H2BH 109.470 3.000
A02 CCA CBH CAY 109.470 3.000
A02 H1BH CBH H2BH 107.900 3.000
A02 H1BH CBH CAY 109.470 3.000
A02 H2BH CBH CAY 109.470 3.000
A02 CBH CAY H1AY 109.470 3.000
A02 CBH CAY H2AY 109.470 3.000
A02 CBH CAY CAT 111.000 3.000
A02 H1AY CAY H2AY 107.900 3.000
A02 H1AY CAY CAT 109.470 3.000
A02 H2AY CAY CAT 109.470 3.000
A02 CAY CAT H1AT 109.470 3.000
A02 CAY CAT H2AT 109.470 3.000
A02 CAY CAT CAV 111.000 3.000
A02 H1AT CAT H2AT 107.900 3.000
A02 H1AT CAT CAV 109.470 3.000
A02 H2AT CAT CAV 109.470 3.000
A02 CAT CAV H1AV 109.470 3.000
A02 CAT CAV H2AV 109.470 3.000
A02 CAT CAV CBC 111.000 3.000
A02 H1AV CAV H2AV 107.900 3.000
A02 H1AV CAV CBC 109.470 3.000
A02 H2AV CAV CBC 109.470 3.000
A02 CAV CBC H1BC 109.470 3.000
A02 CAV CBC H2BC 109.470 3.000
A02 CAV CBC NBQ 112.000 3.000
A02 H1BC CBC H2BC 107.900 3.000
A02 H1BC CBC NBQ 109.470 3.000
A02 H2BC CBC NBQ 109.470 3.000
A02 CBC NBQ HNBQ 118.500 3.000
A02 CBC NBQ CCB 121.500 3.000
A02 HNBQ NBQ CCB 120.000 3.000
A02 NBQ CCB OAK 123.000 3.000
A02 NBQ CCB CCI 116.500 3.000
A02 OAK CCB CCI 120.500 3.000
A02 CCB CCI HCI 108.810 3.000
A02 CCB CCI CBJ 109.470 3.000
A02 CCB CCI NBS 111.600 3.000
A02 HCI CCI CBJ 108.340 3.000
A02 HCI CCI NBS 108.550 3.000
A02 CBJ CCI NBS 110.000 3.000
A02 CCI CBJ H1BJ 109.470 3.000
A02 CCI CBJ H2BJ 109.470 3.000
A02 CCI CBJ CAZ 111.000 3.000
A02 H1BJ CBJ H2BJ 107.900 3.000
A02 H1BJ CBJ CAZ 109.470 3.000
A02 H2BJ CBJ CAZ 109.470 3.000
A02 CBJ CAZ H1AZ 109.470 3.000
A02 CBJ CAZ H2AZ 109.470 3.000
A02 CBJ CAZ CAS 111.000 3.000
A02 H1AZ CAZ H2AZ 107.900 3.000
A02 H1AZ CAZ CAS 109.470 3.000
A02 H2AZ CAZ CAS 109.470 3.000
A02 CAZ CAS H1AS 109.470 3.000
A02 CAZ CAS H2AS 109.470 3.000
A02 CAZ CAS CAR 111.000 3.000
A02 H1AS CAS H2AS 107.900 3.000
A02 H1AS CAS CAR 109.470 3.000
A02 H2AS CAS CAR 109.470 3.000
A02 CAS CAR H1AR 109.470 3.000
A02 CAS CAR H2AR 109.470 3.000
A02 CAS CAR NAC 109.470 3.000
A02 H1AR CAR H2AR 107.900 3.000
A02 H1AR CAR NAC 109.470 3.000
A02 H2AR CAR NAC 109.470 3.000
A02 CAR NAC H2AC 120.000 3.000
A02 CAR NAC H1AC 120.000 3.000
A02 H2AC NAC H1AC 120.000 3.000
A02 CCI NBS HNBS 118.500 3.000
A02 CCI NBS CBZ 121.500 3.000
A02 HNBS NBS CBZ 120.000 3.000
A02 NBS CBZ OAI 123.000 3.000
A02 NBS CBZ CBG 116.500 3.000
A02 OAI CBZ CBG 120.500 3.000
A02 CBZ CBG H1BG 109.470 3.000
A02 CBZ CBG H2BG 109.470 3.000
A02 CBZ CBG CAX 109.470 3.000
A02 H1BG CBG H2BG 107.900 3.000
A02 H1BG CBG CAX 109.470 3.000
A02 H2BG CBG CAX 109.470 3.000
A02 CBG CAX H1AX 109.470 3.000
A02 CBG CAX H2AX 109.470 3.000
A02 CBG CAX CAU 111.000 3.000
A02 H1AX CAX H2AX 107.900 3.000
A02 H1AX CAX CAU 109.470 3.000
A02 H2AX CAX CAU 109.470 3.000
A02 CAX CAU H1AU 109.470 3.000
A02 CAX CAU H2AU 109.470 3.000
A02 CAX CAU CAW 111.000 3.000
A02 H1AU CAU H2AU 107.900 3.000
A02 H1AU CAU CAW 109.470 3.000
A02 H2AU CAU CAW 109.470 3.000
A02 CAU CAW H1AW 109.470 3.000
A02 CAU CAW H2AW 109.470 3.000
A02 CAU CAW CBD 111.000 3.000
A02 H1AW CAW H2AW 107.900 3.000
A02 H1AW CAW CBD 109.470 3.000
A02 H2AW CAW CBD 109.470 3.000
A02 CAW CBD H1BD 109.470 3.000
A02 CAW CBD H2BD 109.470 3.000
A02 CAW CBD NBR 112.000 3.000
A02 H1BD CBD H2BD 107.900 3.000
A02 H1BD CBD NBR 109.470 3.000
A02 H2BD CBD NBR 109.470 3.000
A02 CBD NBR HNBR 118.500 3.000
A02 CBD NBR CCC 121.500 3.000
A02 HNBR NBR CCC 120.000 3.000
A02 NBR CCC OAL 123.000 3.000
A02 NBR CCC CCM 116.500 3.000
A02 OAL CCC CCM 120.500 3.000
A02 CCC CCM HCM 108.810 3.000
A02 CCC CCM CCK 109.470 3.000
A02 CCC CCM OBV 109.470 3.000
A02 HCM CCM CCK 108.340 3.000
A02 HCM CCM OBV 109.470 3.000
A02 CCK CCM OBV 109.470 3.000
A02 CCM CCK HCK 108.340 3.000
A02 CCM CCK OAN 109.470 3.000
A02 CCM CCK CCL 111.000 3.000
A02 HCK CCK OAN 109.470 3.000
A02 HCK CCK CCL 108.340 3.000
A02 OAN CCK CCL 109.470 3.000
A02 CCK OAN HOAN 109.470 3.000
A02 CCK CCL HCL 108.340 3.000
A02 CCK CCL OAO 109.470 3.000
A02 CCK CCL CCN 111.000 3.000
A02 HCL CCL OAO 109.470 3.000
A02 HCL CCL CCN 108.340 3.000
A02 OAO CCL CCN 109.470 3.000
A02 CCL OAO HOAO 109.470 3.000
A02 CCL CCN HCN 108.340 3.000
A02 CCL CCN OBV 109.470 3.000
A02 CCL CCN N9 109.470 3.000
A02 HCN CCN OBV 109.470 3.000
A02 HCN CCN N9 109.470 3.000
A02 OBV CCN N9 109.470 3.000
A02 CCN OBV CCM 111.800 3.000
A02 CCN N9 C4 126.000 3.000
A02 CCN N9 C8 126.000 3.000
A02 C4 N9 C8 108.000 3.000
A02 N9 C4 N3 132.000 3.000
A02 N9 C4 C5 108.000 3.000
A02 N3 C4 C5 120.000 3.000
A02 C4 N3 C2 120.000 3.000
A02 N3 C2 H2 120.000 3.000
A02 N3 C2 N1 120.000 3.000
A02 H2 C2 N1 120.000 3.000
A02 N9 C8 H8 126.000 3.000
A02 N9 C8 N7 108.000 3.000
A02 H8 C8 N7 126.000 3.000
A02 C8 N7 C5 108.000 3.000
A02 N7 C5 C6 132.000 3.000
A02 N7 C5 C4 108.000 3.000
A02 C6 C5 C4 120.000 3.000
A02 C5 C6 N1 120.000 3.000
A02 C5 C6 N6 120.000 3.000
A02 N1 C6 N6 120.000 3.000
A02 C6 N1 C2 120.000 3.000
A02 C6 N6 H2N6 120.000 3.000
A02 C6 N6 H1N6 120.000 3.000
A02 H2N6 N6 H1N6 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
A02 CONST_1 O C NAF H1AF 180.000 0.000 0
A02 var_1 O C CA N -0.010 20.000 3
A02 var_2 C CA CB CG -174.999 20.000 3
A02 var_3 CA CB CG CD -179.992 20.000 3
A02 var_4 CB CG CD NE 179.992 20.000 3
A02 var_5 CG CD NE CZ 179.962 20.000 3
A02 CONST_2 CD NE CZ NH1 180.000 0.000 0
A02 CONST_3 NE CZ NH2 H1H2 180.000 0.000 0
A02 CONST_4 NE CZ NH1 H1H1 0.000 0.000 0
A02 var_6 C CA N CCD 84.995 20.000 3
A02 CONST_5 CA N CCD CCJ 180.000 0.000 0
A02 var_7 N CCD CCJ NBT 179.997 20.000 3
A02 var_8 CCD CCJ CBK CBB -175.020 20.000 3
A02 var_9 CCJ CBK CBB CBF 179.981 20.000 3
A02 var_10 CBK CBB CBF NBP -179.981 20.000 3
A02 var_11 CBB CBF NBP CBX -179.980 20.000 3
A02 CONST_6 CBF NBP CBX NAB 180.000 0.000 0
A02 CONST_7 NBP CBX NAE H1AE 180.000 0.000 0
A02 CONST_8 NBP CBX NAB H1AB 0.000 0.000 0
A02 var_12 CCD CCJ NBT CCA 155.019 20.000 3
A02 CONST_9 CCJ NBT CCA CBH 180.000 0.000 0
A02 var_13 NBT CCA CBH CAY -179.987 20.000 3
A02 var_14 CCA CBH CAY CAT -179.970 20.000 3
A02 var_15 CBH CAY CAT CAV 180.000 20.000 3
A02 var_16 CAY CAT CAV CBC 180.000 20.000 3
A02 var_17 CAT CAV CBC NBQ -179.962 20.000 3
A02 var_18 CAV CBC NBQ CCB -179.987 20.000 3
A02 CONST_10 CBC NBQ CCB CCI 180.000 0.000 0
A02 var_19 NBQ CCB CCI NBS -179.997 20.000 3
A02 var_20 CCB CCI CBJ CAZ -175.007 20.000 3
A02 var_21 CCI CBJ CAZ CAS 179.978 20.000 3
A02 var_22 CBJ CAZ CAS CAR -179.971 20.000 3
A02 var_23 CAZ CAS CAR NAC -179.994 20.000 3
A02 var_24 CAS CAR NAC H1AC 179.992 20.000 1
A02 var_25 CCB CCI NBS CBZ 155.036 20.000 3
A02 CONST_11 CCI NBS CBZ CBG 180.000 0.000 0
A02 var_26 NBS CBZ CBG CAX 179.968 20.000 3
A02 var_27 CBZ CBG CAX CAU 179.998 20.000 3
A02 var_28 CBG CAX CAU CAW -179.996 20.000 3
A02 var_29 CAX CAU CAW CBD 180.000 20.000 3
A02 var_30 CAU CAW CBD NBR 179.999 20.000 3
A02 var_31 CAW CBD NBR CCC -179.989 20.000 3
A02 CONST_12 CBD NBR CCC CCM 180.000 0.000 0
A02 var_32 NBR CCC CCM CCK -68.172 20.000 3
A02 var_33 CCC CCM CCK CCL -150.000 20.000 3
A02 var_34 CCM CCK OAN HOAN -65.386 20.000 1
A02 var_35 CCM CCK CCL CCN 0.000 20.000 3
A02 var_36 CCK CCL OAO HOAO -61.481 20.000 1
A02 var_37 CCK CCL CCN N9 150.000 20.000 3
A02 var_38 CCL CCN OBV CCM -30.000 20.000 1
A02 var_39 CCN OBV CCM CCC 150.000 20.000 1
A02 var_40 CCL CCN N9 C8 -91.829 20.000 1
A02 CONST_13 CCN N9 C4 N3 0.000 0.000 0
A02 CONST_14 N9 C4 C5 N7 0.000 0.000 0
A02 CONST_15 N9 C4 N3 C2 180.000 0.000 0
A02 CONST_16 C4 N3 C2 N1 0.000 0.000 0
A02 CONST_17 CCN N9 C8 N7 180.000 0.000 0
A02 CONST_18 N9 C8 N7 C5 0.000 0.000 0
A02 CONST_19 C8 N7 C5 C6 180.000 0.000 0
A02 CONST_20 N7 C5 C6 N6 0.000 0.000 0
A02 CONST_21 C5 C6 N1 C2 0.000 0.000 0
A02 CONST_22 C6 N1 C2 N3 0.000 0.000 0
A02 CONST_23 C5 C6 N6 H1N6 -179.999 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
A02 chir_01 CCK OAN CCL CCM negativ
A02 chir_02 CCL OAO CCK CCN positiv
A02 chir_03 CCM OBV CCC CCK positiv
A02 chir_04 CCN N9 OBV CCL positiv
A02 chir_05 CCI NBS CCB CBJ negativ
A02 chir_06 CCJ NBT CBK CCD positiv
A02 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
A02 plan-1 N1 0.020
A02 plan-1 C2 0.020
A02 plan-1 C6 0.020
A02 plan-1 N3 0.020
A02 plan-1 H2 0.020
A02 plan-1 C4 0.020
A02 plan-1 C5 0.020
A02 plan-1 N9 0.020
A02 plan-1 N7 0.020
A02 plan-1 C8 0.020
A02 plan-1 N6 0.020
A02 plan-1 H8 0.020
A02 plan-1 CCN 0.020
A02 plan-1 H2N6 0.020
A02 plan-1 H1N6 0.020
A02 plan-2 N6 0.020
A02 plan-2 C6 0.020
A02 plan-2 H1N6 0.020
A02 plan-2 H2N6 0.020
A02 plan-3 CCC 0.020
A02 plan-3 OAL 0.020
A02 plan-3 CCM 0.020
A02 plan-3 NBR 0.020
A02 plan-3 HNBR 0.020
A02 plan-4 CBZ 0.020
A02 plan-4 OAI 0.020
A02 plan-4 CBG 0.020
A02 plan-4 NBS 0.020
A02 plan-4 HNBS 0.020
A02 plan-5 NBR 0.020
A02 plan-5 CCC 0.020
A02 plan-5 CBD 0.020
A02 plan-5 HNBR 0.020
A02 plan-6 NBS 0.020
A02 plan-6 CBZ 0.020
A02 plan-6 CCI 0.020
A02 plan-6 HNBS 0.020
A02 plan-7 CCB 0.020
A02 plan-7 CCI 0.020
A02 plan-7 OAK 0.020
A02 plan-7 NBQ 0.020
A02 plan-7 HNBQ 0.020
A02 plan-8 NAC 0.020
A02 plan-8 CAR 0.020
A02 plan-8 H1AC 0.020
A02 plan-8 H2AC 0.020
A02 plan-9 CCA 0.020
A02 plan-9 OAJ 0.020
A02 plan-9 CBH 0.020
A02 plan-9 NBT 0.020
A02 plan-9 HNBT 0.020
A02 plan-10 NBQ 0.020
A02 plan-10 CCB 0.020
A02 plan-10 CBC 0.020
A02 plan-10 HNBQ 0.020
A02 plan-11 NBT 0.020
A02 plan-11 CCA 0.020
A02 plan-11 CCJ 0.020
A02 plan-11 HNBT 0.020
A02 plan-12 NBP 0.020
A02 plan-12 CBF 0.020
A02 plan-12 CBX 0.020
A02 plan-12 HNBP 0.020
A02 plan-13 CBX 0.020
A02 plan-13 NBP 0.020
A02 plan-13 NAB 0.020
A02 plan-13 NAE 0.020
A02 plan-13 H1AE 0.020
A02 plan-13 HNBP 0.020
A02 plan-13 H2AB 0.020
A02 plan-13 H1AB 0.020
A02 plan-14 NAB 0.020
A02 plan-14 CBX 0.020
A02 plan-14 H1AB 0.020
A02 plan-14 H2AB 0.020
A02 plan-15 CCD 0.020
A02 plan-15 CCJ 0.020
A02 plan-15 OAM 0.020
A02 plan-15 N 0.020
A02 plan-15 HN 0.020
A02 plan-16 N 0.020
A02 plan-16 CCD 0.020
A02 plan-16 CA 0.020
A02 plan-16 HN 0.020
A02 plan-17 NE 0.020
A02 plan-17 CD 0.020
A02 plan-17 CZ 0.020
A02 plan-17 HNE 0.020
A02 plan-18 CZ 0.020
A02 plan-18 NE 0.020
A02 plan-18 NH1 0.020
A02 plan-18 NH2 0.020
A02 plan-18 H1H2 0.020
A02 plan-18 HNE 0.020
A02 plan-18 H2H1 0.020
A02 plan-18 H1H1 0.020
A02 plan-19 NH1 0.020
A02 plan-19 CZ 0.020
A02 plan-19 H1H1 0.020
A02 plan-19 H2H1 0.020
A02 plan-20 C 0.020
A02 plan-20 CA 0.020
A02 plan-20 O 0.020
A02 plan-20 NAF 0.020
A02 plan-20 H2AF 0.020
A02 plan-20 H1AF 0.020
A02 plan-21 NAF 0.020
A02 plan-21 C 0.020
A02 plan-21 H1AF 0.020
A02 plan-21 H2AF 0.020
# ------------------------------------------------------
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