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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
MLD MLD 'GLCNAC(BETA1-4)-MURNAC(1,6-ANHYDRO)-' non-polymer 120 64 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLD
#
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
MLD OBU O OC -0.500 0.000 0.000 0.000
MLD CBT C C 0.000 -1.169 0.367 0.254
MLD OBV O OC -0.500 -1.393 1.549 0.599
MLD CBS C CH1 0.000 -2.308 -0.614 0.145
MLD HBS H H 0.000 -2.160 -1.250 -0.740
MLD NBW N NH2 0.000 -3.574 0.119 0.016
MLD HBW2 H H 0.000 -3.574 1.127 -0.083
MLD HBW1 H H 0.000 -4.457 -0.380 0.025
MLD CBR C CH2 0.000 -2.350 -1.488 1.400
MLD HBR1 H H 0.000 -2.584 -0.867 2.267
MLD HBR2 H H 0.000 -1.378 -1.962 1.546
MLD CBQ C CH2 0.000 -3.425 -2.564 1.237
MLD HBQ1 H H 0.000 -3.191 -3.183 0.368
MLD HBQ2 H H 0.000 -4.397 -2.087 1.091
MLD CBP C CH2 0.000 -3.467 -3.438 2.492
MLD HBP1 H H 0.000 -3.701 -2.817 3.359
MLD HBP2 H H 0.000 -2.494 -3.913 2.636
MLD CBG C CH1 0.000 -4.542 -4.514 2.328
MLD HBG H H 0.000 -4.355 -5.081 1.405
MLD CBH C C 0.000 -4.502 -5.449 3.508
MLD NBJ N NH1 0.000 -3.380 -6.148 3.777
MLD HNBJ H H 0.000 -2.567 -6.044 3.186
MLD CBK C CH1 0.000 -3.340 -7.056 4.925
MLD HBK H H 0.000 -4.326 -7.523 5.057
MLD CBM C C 0.000 -2.305 -8.125 4.684
MLD OBN O OC -0.500 -2.108 -9.010 5.546
MLD OBO O OC -0.500 -1.644 -8.127 3.622
MLD CBL C CH3 0.000 -2.977 -6.270 6.186
MLD HBL3 H H 0.000 -2.948 -6.927 7.016
MLD HBL2 H H 0.000 -2.026 -5.819 6.060
MLD HBL1 H H 0.000 -3.703 -5.518 6.356
MLD OBI O O 0.000 -5.477 -5.573 4.218
MLD NBF N NH1 0.000 -5.861 -3.880 2.252
MLD HNBF H H 0.000 -6.009 -2.972 2.669
MLD CBD C C 0.000 -6.876 -4.507 1.625
MLD OBE O O 0.000 -6.698 -5.598 1.125
MLD CBC C CH2 0.000 -8.233 -3.856 1.548
MLD HBC1 H H 0.000 -8.148 -2.901 1.024
MLD HBC2 H H 0.000 -8.610 -3.682 2.558
MLD CBB C CH2 0.000 -9.197 -4.771 0.792
MLD HBB1 H H 0.000 -9.280 -5.725 1.317
MLD HBB2 H H 0.000 -8.816 -4.945 -0.217
MLD CAO C CH1 0.000 -10.573 -4.109 0.712
MLD HAO H H 0.000 -10.915 -3.853 1.725
MLD CAP C C 0.000 -11.553 -5.061 0.077
MLD OAQ O OC -0.500 -12.138 -4.741 -0.982
MLD OBA O OC -0.500 -11.781 -6.171 0.607
MLD NAN N NH1 0.000 -10.483 -2.890 -0.094
MLD HNAN H H 0.000 -9.754 -2.796 -0.787
MLD C C C 0.000 -11.373 -1.893 0.090
MLD O O O 0.000 -12.247 -2.006 0.922
MLD CA C CH1 0.000 -11.279 -0.639 -0.741
MLD HA H H 0.000 -11.383 -0.895 -1.804
MLD CB C CH3 0.000 -9.922 0.029 -0.506
MLD HB3 H H 0.000 -9.856 0.911 -1.090
MLD HB2 H H 0.000 -9.822 0.278 0.519
MLD HB1 H H 0.000 -9.147 -0.636 -0.785
MLD N N NH1 0.000 -12.350 0.283 -0.353
MLD HN H H 0.000 -12.754 0.229 0.571
MLD CAL C C 0.000 -12.797 1.204 -1.231
MLD OAM O O 0.000 -12.312 1.269 -2.341
MLD CAI C CH1 0.000 -13.899 2.152 -0.833
MLD HAI H H 0.000 -14.769 1.577 -0.484
MLD CAJ C CH3 0.000 -13.405 3.063 0.292
MLD HAJ3 H H 0.000 -13.127 2.475 1.129
MLD HAJ2 H H 0.000 -12.566 3.617 -0.043
MLD HAJ1 H H 0.000 -14.178 3.731 0.573
MLD OAH O O2 0.000 -14.274 2.946 -1.959
MLD CA3 C CH1 0.000 -15.658 3.265 -1.798
MLD HA3 H H 0.000 -15.901 3.315 -0.728
MLD CA2 C CH1 0.000 -16.513 2.182 -2.466
MLD HA2 H H 0.000 -16.197 1.192 -2.110
MLD NAD N NH1 0.000 -17.923 2.398 -2.134
MLD HNAD H H 0.000 -18.249 3.322 -1.887
MLD CAE C C 0.000 -18.787 1.363 -2.157
MLD OAG O O 0.000 -18.395 0.254 -2.452
MLD CAF C CH3 0.000 -20.237 1.584 -1.815
MLD HAF3 H H 0.000 -20.841 1.312 -2.642
MLD HAF2 H H 0.000 -20.499 0.990 -0.978
MLD HAF1 H H 0.000 -20.395 2.606 -1.584
MLD CA1 C CH1 0.000 -16.320 2.267 -3.988
MLD HA1 H H 0.000 -16.828 1.440 -4.504
MLD OA5 O O2 0.000 -16.829 3.549 -4.420
MLD OA6 O O2 0.000 -14.908 2.270 -4.264
MLD CA6 C CH2 0.000 -14.478 3.643 -4.243
MLD HA61 H H 0.000 -14.047 3.945 -5.199
MLD HA62 H H 0.000 -13.755 3.827 -3.445
MLD CA5 C CH1 0.000 -15.765 4.459 -3.973
MLD HA5 H H 0.000 -15.777 5.420 -4.506
MLD CA4 C CH1 0.000 -15.950 4.619 -2.454
MLD HA4 H H 0.000 -15.239 5.367 -2.077
MLD O1 O O2 0.000 -17.284 5.052 -2.176
MLD C1 C CH1 0.000 -17.265 6.481 -2.184
MLD H1 H H 0.000 -16.852 6.835 -3.139
MLD C2 C CH1 0.000 -18.692 7.009 -2.020
MLD H2 H H 0.000 -19.099 6.676 -1.055
MLD N2 N NH1 0.000 -19.531 6.502 -3.108
MLD HN2 H H 0.000 -19.672 7.058 -3.939
MLD CAB C C 0.000 -20.115 5.291 -3.000
MLD OAC O O 0.000 -19.947 4.624 -2.001
MLD CAA C CH3 0.000 -20.980 4.769 -4.118
MLD HAA3 H H 0.000 -20.575 3.860 -4.484
MLD HAA2 H H 0.000 -21.961 4.597 -3.758
MLD HAA1 H H 0.000 -21.012 5.480 -4.903
MLD O5 O O2 0.000 -16.450 6.950 -1.112
MLD C5 C CH1 0.000 -16.311 8.362 -1.262
MLD H5 H H 0.000 -15.962 8.589 -2.279
MLD C6 C CH2 0.000 -15.291 8.883 -0.246
MLD H61 H H 0.000 -15.592 8.579 0.759
MLD H62 H H 0.000 -15.250 9.972 -0.298
MLD O6 O OH1 0.000 -14.003 8.341 -0.543
MLD HO6 H H 0.000 -13.360 8.670 0.099
MLD C4 C CH1 0.000 -17.659 9.044 -1.023
MLD H4 H H 0.000 -18.022 8.800 -0.015
MLD O4 O OH1 0.000 -17.507 10.460 -1.147
MLD HO4 H H 0.000 -16.868 10.774 -0.493
MLD C3 C CH1 0.000 -18.665 8.542 -2.066
MLD H3 H H 0.000 -18.357 8.876 -3.066
MLD O3 O OH1 0.000 -19.964 9.056 -1.766
MLD HO3 H H 0.000 -19.940 10.022 -1.783
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
MLD OBU n/a CBT START
MLD CBT OBU CBS .
MLD OBV CBT . .
MLD CBS CBT CBR .
MLD HBS CBS . .
MLD NBW CBS HBW1 .
MLD HBW2 NBW . .
MLD HBW1 NBW . .
MLD CBR CBS CBQ .
MLD HBR1 CBR . .
MLD HBR2 CBR . .
MLD CBQ CBR CBP .
MLD HBQ1 CBQ . .
MLD HBQ2 CBQ . .
MLD CBP CBQ CBG .
MLD HBP1 CBP . .
MLD HBP2 CBP . .
MLD CBG CBP NBF .
MLD HBG CBG . .
MLD CBH CBG OBI .
MLD NBJ CBH CBK .
MLD HNBJ NBJ . .
MLD CBK NBJ CBL .
MLD HBK CBK . .
MLD CBM CBK OBO .
MLD OBN CBM . .
MLD OBO CBM . .
MLD CBL CBK HBL1 .
MLD HBL3 CBL . .
MLD HBL2 CBL . .
MLD HBL1 CBL . .
MLD OBI CBH . .
MLD NBF CBG CBD .
MLD HNBF NBF . .
MLD CBD NBF CBC .
MLD OBE CBD . .
MLD CBC CBD CBB .
MLD HBC1 CBC . .
MLD HBC2 CBC . .
MLD CBB CBC CAO .
MLD HBB1 CBB . .
MLD HBB2 CBB . .
MLD CAO CBB NAN .
MLD HAO CAO . .
MLD CAP CAO OBA .
MLD OAQ CAP . .
MLD OBA CAP . .
MLD NAN CAO C .
MLD HNAN NAN . .
MLD C NAN CA .
MLD O C . .
MLD CA C N .
MLD HA CA . .
MLD CB CA HB1 .
MLD HB3 CB . .
MLD HB2 CB . .
MLD HB1 CB . .
MLD N CA CAL .
MLD HN N . .
MLD CAL N CAI .
MLD OAM CAL . .
MLD CAI CAL OAH .
MLD HAI CAI . .
MLD CAJ CAI HAJ1 .
MLD HAJ3 CAJ . .
MLD HAJ2 CAJ . .
MLD HAJ1 CAJ . .
MLD OAH CAI CA3 .
MLD CA3 OAH CA4 .
MLD HA3 CA3 . .
MLD CA2 CA3 CA1 .
MLD HA2 CA2 . .
MLD NAD CA2 CAE .
MLD HNAD NAD . .
MLD CAE NAD CAF .
MLD OAG CAE . .
MLD CAF CAE HAF1 .
MLD HAF3 CAF . .
MLD HAF2 CAF . .
MLD HAF1 CAF . .
MLD CA1 CA2 OA6 .
MLD HA1 CA1 . .
MLD OA5 CA1 . .
MLD OA6 CA1 CA6 .
MLD CA6 OA6 CA5 .
MLD HA61 CA6 . .
MLD HA62 CA6 . .
MLD CA5 CA6 HA5 .
MLD HA5 CA5 . .
MLD CA4 CA3 O1 .
MLD HA4 CA4 . .
MLD O1 CA4 C1 .
MLD C1 O1 O5 .
MLD H1 C1 . .
MLD C2 C1 N2 .
MLD H2 C2 . .
MLD N2 C2 CAB .
MLD HN2 N2 . .
MLD CAB N2 CAA .
MLD OAC CAB . .
MLD CAA CAB HAA1 .
MLD HAA3 CAA . .
MLD HAA2 CAA . .
MLD HAA1 CAA . .
MLD O5 C1 C5 .
MLD C5 O5 C4 .
MLD H5 C5 . .
MLD C6 C5 O6 .
MLD H61 C6 . .
MLD H62 C6 . .
MLD O6 C6 HO6 .
MLD HO6 O6 . .
MLD C4 C5 C3 .
MLD H4 C4 . .
MLD O4 C4 HO4 .
MLD HO4 O4 . .
MLD C3 C4 O3 .
MLD H3 C3 . .
MLD O3 C3 HO3 .
MLD HO3 O3 . END
MLD C2 C3 . ADD
MLD CA4 CA5 . ADD
MLD CA5 OA5 . 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
MLD CAA CAB single 1.500 0.020
MLD HAA1 CAA single 1.059 0.020
MLD HAA2 CAA single 1.059 0.020
MLD HAA3 CAA single 1.059 0.020
MLD OAC CAB double 1.220 0.020
MLD CAB N2 single 1.330 0.020
MLD N2 C2 single 1.450 0.020
MLD HN2 N2 single 1.010 0.020
MLD C2 C3 single 1.524 0.020
MLD C2 C1 single 1.524 0.020
MLD H2 C2 single 1.099 0.020
MLD O3 C3 single 1.432 0.020
MLD C3 C4 single 1.524 0.020
MLD H3 C3 single 1.099 0.020
MLD HO3 O3 single 0.967 0.020
MLD O4 C4 single 1.432 0.020
MLD C4 C5 single 1.524 0.020
MLD H4 C4 single 1.099 0.020
MLD HO4 O4 single 0.967 0.020
MLD C6 C5 single 1.524 0.020
MLD C5 O5 single 1.426 0.020
MLD H5 C5 single 1.099 0.020
MLD O6 C6 single 1.432 0.020
MLD H61 C6 single 1.092 0.020
MLD H62 C6 single 1.092 0.020
MLD HO6 O6 single 0.967 0.020
MLD O5 C1 single 1.426 0.020
MLD C1 O1 single 1.426 0.020
MLD H1 C1 single 1.099 0.020
MLD O1 CA4 single 1.426 0.020
MLD CA4 CA5 single 1.524 0.020
MLD CA4 CA3 single 1.524 0.020
MLD HA4 CA4 single 1.099 0.020
MLD CA5 OA5 single 1.426 0.020
MLD CA5 CA6 single 1.524 0.020
MLD HA5 CA5 single 1.099 0.020
MLD OA5 CA1 single 1.426 0.020
MLD CA6 OA6 single 1.426 0.020
MLD HA61 CA6 single 1.092 0.020
MLD HA62 CA6 single 1.092 0.020
MLD OA6 CA1 single 1.426 0.020
MLD CA1 CA2 single 1.524 0.020
MLD HA1 CA1 single 1.099 0.020
MLD NAD CA2 single 1.450 0.020
MLD CA2 CA3 single 1.524 0.020
MLD HA2 CA2 single 1.099 0.020
MLD CAE NAD single 1.330 0.020
MLD HNAD NAD single 1.010 0.020
MLD CAF CAE single 1.500 0.020
MLD OAG CAE double 1.220 0.020
MLD HAF1 CAF single 1.059 0.020
MLD HAF2 CAF single 1.059 0.020
MLD HAF3 CAF single 1.059 0.020
MLD CA3 OAH single 1.426 0.020
MLD HA3 CA3 single 1.099 0.020
MLD OAH CAI single 1.426 0.020
MLD CAJ CAI single 1.524 0.020
MLD CAI CAL single 1.500 0.020
MLD HAI CAI single 1.099 0.020
MLD HAJ1 CAJ single 1.059 0.020
MLD HAJ2 CAJ single 1.059 0.020
MLD HAJ3 CAJ single 1.059 0.020
MLD OAM CAL double 1.220 0.020
MLD CAL N single 1.330 0.020
MLD N CA single 1.450 0.020
MLD HN N single 1.010 0.020
MLD CB CA single 1.524 0.020
MLD CA C single 1.500 0.020
MLD HA CA single 1.099 0.020
MLD HB1 CB single 1.059 0.020
MLD HB2 CB single 1.059 0.020
MLD HB3 CB single 1.059 0.020
MLD O C double 1.220 0.020
MLD C NAN single 1.330 0.020
MLD NAN CAO single 1.450 0.020
MLD HNAN NAN single 1.010 0.020
MLD CAP CAO single 1.500 0.020
MLD CAO CBB single 1.524 0.020
MLD HAO CAO single 1.099 0.020
MLD OBA CAP deloc 1.250 0.020
MLD OAQ CAP deloc 1.250 0.020
MLD CBB CBC single 1.524 0.020
MLD HBB1 CBB single 1.092 0.020
MLD HBB2 CBB single 1.092 0.020
MLD CBC CBD single 1.510 0.020
MLD HBC1 CBC single 1.092 0.020
MLD HBC2 CBC single 1.092 0.020
MLD OBE CBD double 1.220 0.020
MLD CBD NBF single 1.330 0.020
MLD NBF CBG single 1.450 0.020
MLD HNBF NBF single 1.010 0.020
MLD CBH CBG single 1.500 0.020
MLD CBG CBP single 1.524 0.020
MLD HBG CBG single 1.099 0.020
MLD OBI CBH double 1.220 0.020
MLD NBJ CBH single 1.330 0.020
MLD CBK NBJ single 1.450 0.020
MLD HNBJ NBJ single 1.010 0.020
MLD CBL CBK single 1.524 0.020
MLD CBM CBK single 1.500 0.020
MLD HBK CBK single 1.099 0.020
MLD HBL1 CBL single 1.059 0.020
MLD HBL2 CBL single 1.059 0.020
MLD HBL3 CBL single 1.059 0.020
MLD OBO CBM deloc 1.250 0.020
MLD OBN CBM deloc 1.250 0.020
MLD CBP CBQ single 1.524 0.020
MLD HBP1 CBP single 1.092 0.020
MLD HBP2 CBP single 1.092 0.020
MLD CBQ CBR single 1.524 0.020
MLD HBQ1 CBQ single 1.092 0.020
MLD HBQ2 CBQ single 1.092 0.020
MLD CBR CBS single 1.524 0.020
MLD HBR1 CBR single 1.092 0.020
MLD HBR2 CBR single 1.092 0.020
MLD CBS CBT single 1.500 0.020
MLD NBW CBS single 1.450 0.020
MLD HBS CBS single 1.099 0.020
MLD OBV CBT deloc 1.250 0.020
MLD CBT OBU deloc 1.250 0.020
MLD HBW1 NBW single 1.010 0.020
MLD HBW2 NBW single 1.010 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
MLD OBU CBT OBV 123.000 3.000
MLD OBU CBT CBS 118.500 3.000
MLD OBV CBT CBS 118.500 3.000
MLD CBT CBS HBS 108.810 3.000
MLD CBT CBS NBW 109.470 3.000
MLD CBT CBS CBR 109.470 3.000
MLD HBS CBS NBW 109.470 3.000
MLD HBS CBS CBR 108.340 3.000
MLD NBW CBS CBR 109.470 3.000
MLD CBS NBW HBW2 120.000 3.000
MLD CBS NBW HBW1 120.000 3.000
MLD HBW2 NBW HBW1 120.000 3.000
MLD CBS CBR HBR1 109.470 3.000
MLD CBS CBR HBR2 109.470 3.000
MLD CBS CBR CBQ 111.000 3.000
MLD HBR1 CBR HBR2 107.900 3.000
MLD HBR1 CBR CBQ 109.470 3.000
MLD HBR2 CBR CBQ 109.470 3.000
MLD CBR CBQ HBQ1 109.470 3.000
MLD CBR CBQ HBQ2 109.470 3.000
MLD CBR CBQ CBP 111.000 3.000
MLD HBQ1 CBQ HBQ2 107.900 3.000
MLD HBQ1 CBQ CBP 109.470 3.000
MLD HBQ2 CBQ CBP 109.470 3.000
MLD CBQ CBP HBP1 109.470 3.000
MLD CBQ CBP HBP2 109.470 3.000
MLD CBQ CBP CBG 111.000 3.000
MLD HBP1 CBP HBP2 107.900 3.000
MLD HBP1 CBP CBG 109.470 3.000
MLD HBP2 CBP CBG 109.470 3.000
MLD CBP CBG HBG 108.340 3.000
MLD CBP CBG CBH 109.470 3.000
MLD CBP CBG NBF 110.000 3.000
MLD HBG CBG CBH 108.810 3.000
MLD HBG CBG NBF 108.550 3.000
MLD CBH CBG NBF 111.600 3.000
MLD CBG CBH NBJ 116.500 3.000
MLD CBG CBH OBI 120.500 3.000
MLD NBJ CBH OBI 123.000 3.000
MLD CBH NBJ HNBJ 120.000 3.000
MLD CBH NBJ CBK 121.500 3.000
MLD HNBJ NBJ CBK 118.500 3.000
MLD NBJ CBK HBK 108.550 3.000
MLD NBJ CBK CBM 111.600 3.000
MLD NBJ CBK CBL 110.000 3.000
MLD HBK CBK CBM 108.810 3.000
MLD HBK CBK CBL 108.340 3.000
MLD CBM CBK CBL 109.470 3.000
MLD CBK CBM OBN 118.500 3.000
MLD CBK CBM OBO 118.500 3.000
MLD OBN CBM OBO 123.000 3.000
MLD CBK CBL HBL3 109.470 3.000
MLD CBK CBL HBL2 109.470 3.000
MLD CBK CBL HBL1 109.470 3.000
MLD HBL3 CBL HBL2 109.470 3.000
MLD HBL3 CBL HBL1 109.470 3.000
MLD HBL2 CBL HBL1 109.470 3.000
MLD CBG NBF HNBF 118.500 3.000
MLD CBG NBF CBD 121.500 3.000
MLD HNBF NBF CBD 120.000 3.000
MLD NBF CBD OBE 123.000 3.000
MLD NBF CBD CBC 116.500 3.000
MLD OBE CBD CBC 120.500 3.000
MLD CBD CBC HBC1 109.470 3.000
MLD CBD CBC HBC2 109.470 3.000
MLD CBD CBC CBB 109.470 3.000
MLD HBC1 CBC HBC2 107.900 3.000
MLD HBC1 CBC CBB 109.470 3.000
MLD HBC2 CBC CBB 109.470 3.000
MLD CBC CBB HBB1 109.470 3.000
MLD CBC CBB HBB2 109.470 3.000
MLD CBC CBB CAO 111.000 3.000
MLD HBB1 CBB HBB2 107.900 3.000
MLD HBB1 CBB CAO 109.470 3.000
MLD HBB2 CBB CAO 109.470 3.000
MLD CBB CAO HAO 108.340 3.000
MLD CBB CAO CAP 109.470 3.000
MLD CBB CAO NAN 110.000 3.000
MLD HAO CAO CAP 108.810 3.000
MLD HAO CAO NAN 108.550 3.000
MLD CAP CAO NAN 111.600 3.000
MLD CAO CAP OAQ 118.500 3.000
MLD CAO CAP OBA 118.500 3.000
MLD OAQ CAP OBA 123.000 3.000
MLD CAO NAN HNAN 118.500 3.000
MLD CAO NAN C 121.500 3.000
MLD HNAN NAN C 120.000 3.000
MLD NAN C O 123.000 3.000
MLD NAN C CA 116.500 3.000
MLD O C CA 120.500 3.000
MLD C CA HA 108.810 3.000
MLD C CA CB 109.470 3.000
MLD C CA N 111.600 3.000
MLD HA CA CB 108.340 3.000
MLD HA CA N 108.550 3.000
MLD CB CA N 110.000 3.000
MLD CA CB HB3 109.470 3.000
MLD CA CB HB2 109.470 3.000
MLD CA CB HB1 109.470 3.000
MLD HB3 CB HB2 109.470 3.000
MLD HB3 CB HB1 109.470 3.000
MLD HB2 CB HB1 109.470 3.000
MLD CA N HN 118.500 3.000
MLD CA N CAL 121.500 3.000
MLD HN N CAL 120.000 3.000
MLD N CAL OAM 123.000 3.000
MLD N CAL CAI 116.500 3.000
MLD OAM CAL CAI 120.500 3.000
MLD CAL CAI HAI 108.810 3.000
MLD CAL CAI CAJ 109.470 3.000
MLD CAL CAI OAH 109.470 3.000
MLD HAI CAI CAJ 108.340 3.000
MLD HAI CAI OAH 109.470 3.000
MLD CAJ CAI OAH 109.470 3.000
MLD CAI CAJ HAJ3 109.470 3.000
MLD CAI CAJ HAJ2 109.470 3.000
MLD CAI CAJ HAJ1 109.470 3.000
MLD HAJ3 CAJ HAJ2 109.470 3.000
MLD HAJ3 CAJ HAJ1 109.470 3.000
MLD HAJ2 CAJ HAJ1 109.470 3.000
MLD CAI OAH CA3 111.800 3.000
MLD OAH CA3 HA3 109.470 3.000
MLD OAH CA3 CA2 109.470 3.000
MLD OAH CA3 CA4 109.470 3.000
MLD HA3 CA3 CA2 108.340 3.000
MLD HA3 CA3 CA4 108.340 3.000
MLD CA2 CA3 CA4 111.000 3.000
MLD CA3 CA2 HA2 108.340 3.000
MLD CA3 CA2 NAD 110.000 3.000
MLD CA3 CA2 CA1 111.000 3.000
MLD HA2 CA2 NAD 108.550 3.000
MLD HA2 CA2 CA1 108.340 3.000
MLD NAD CA2 CA1 110.000 3.000
MLD CA2 NAD HNAD 118.500 3.000
MLD CA2 NAD CAE 121.500 3.000
MLD HNAD NAD CAE 120.000 3.000
MLD NAD CAE OAG 123.000 3.000
MLD NAD CAE CAF 116.500 3.000
MLD OAG CAE CAF 123.000 3.000
MLD CAE CAF HAF3 109.470 3.000
MLD CAE CAF HAF2 109.470 3.000
MLD CAE CAF HAF1 109.470 3.000
MLD HAF3 CAF HAF2 109.470 3.000
MLD HAF3 CAF HAF1 109.470 3.000
MLD HAF2 CAF HAF1 109.470 3.000
MLD CA2 CA1 HA1 108.340 3.000
MLD CA2 CA1 OA5 109.470 3.000
MLD CA2 CA1 OA6 109.470 3.000
MLD HA1 CA1 OA5 109.470 3.000
MLD HA1 CA1 OA6 109.470 3.000
MLD OA5 CA1 OA6 109.470 3.000
MLD CA1 OA5 CA5 111.800 3.000
MLD CA1 OA6 CA6 111.800 3.000
MLD OA6 CA6 HA61 109.470 3.000
MLD OA6 CA6 HA62 109.470 3.000
MLD OA6 CA6 CA5 109.470 3.000
MLD HA61 CA6 HA62 107.900 3.000
MLD HA61 CA6 CA5 109.470 3.000
MLD HA62 CA6 CA5 109.470 3.000
MLD CA6 CA5 HA5 108.340 3.000
MLD CA6 CA5 CA4 111.000 3.000
MLD CA6 CA5 OA5 109.470 3.000
MLD CA4 CA5 OA5 109.470 3.000
MLD HA5 CA5 CA4 108.340 3.000
MLD HA5 CA5 OA5 109.470 3.000
MLD CA3 CA4 HA4 108.340 3.000
MLD CA3 CA4 O1 109.470 3.000
MLD CA3 CA4 CA5 111.000 3.000
MLD HA4 CA4 O1 109.470 3.000
MLD HA4 CA4 CA5 108.340 3.000
MLD O1 CA4 CA5 109.470 3.000
MLD CA4 O1 C1 111.800 3.000
MLD O1 C1 H1 109.470 3.000
MLD O1 C1 C2 109.470 3.000
MLD O1 C1 O5 109.470 3.000
MLD H1 C1 C2 108.340 3.000
MLD H1 C1 O5 109.470 3.000
MLD C2 C1 O5 109.470 3.000
MLD C1 C2 H2 108.340 3.000
MLD C1 C2 N2 110.000 3.000
MLD C1 C2 C3 111.000 3.000
MLD H2 C2 N2 108.550 3.000
MLD H2 C2 C3 108.340 3.000
MLD N2 C2 C3 110.000 3.000
MLD C2 N2 HN2 118.500 3.000
MLD C2 N2 CAB 121.500 3.000
MLD HN2 N2 CAB 120.000 3.000
MLD N2 CAB OAC 123.000 3.000
MLD N2 CAB CAA 116.500 3.000
MLD OAC CAB CAA 123.000 3.000
MLD CAB CAA HAA3 109.470 3.000
MLD CAB CAA HAA2 109.470 3.000
MLD CAB CAA HAA1 109.470 3.000
MLD HAA3 CAA HAA2 109.470 3.000
MLD HAA3 CAA HAA1 109.470 3.000
MLD HAA2 CAA HAA1 109.470 3.000
MLD C1 O5 C5 111.800 3.000
MLD O5 C5 H5 109.470 3.000
MLD O5 C5 C6 109.470 3.000
MLD O5 C5 C4 109.470 3.000
MLD H5 C5 C6 108.340 3.000
MLD H5 C5 C4 108.340 3.000
MLD C6 C5 C4 111.000 3.000
MLD C5 C6 H61 109.470 3.000
MLD C5 C6 H62 109.470 3.000
MLD C5 C6 O6 109.470 3.000
MLD H61 C6 H62 107.900 3.000
MLD H61 C6 O6 109.470 3.000
MLD H62 C6 O6 109.470 3.000
MLD C6 O6 HO6 109.470 3.000
MLD C5 C4 H4 108.340 3.000
MLD C5 C4 O4 109.470 3.000
MLD C5 C4 C3 111.000 3.000
MLD H4 C4 O4 109.470 3.000
MLD H4 C4 C3 108.340 3.000
MLD O4 C4 C3 109.470 3.000
MLD C4 O4 HO4 109.470 3.000
MLD C4 C3 H3 108.340 3.000
MLD C4 C3 O3 109.470 3.000
MLD C4 C3 C2 111.000 3.000
MLD H3 C3 O3 109.470 3.000
MLD H3 C3 C2 108.340 3.000
MLD O3 C3 C2 109.470 3.000
MLD C3 O3 HO3 109.470 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
MLD var_1 OBU CBT CBS CBR 80.020 20.000 3
MLD var_2 CBT CBS NBW HBW1 -173.816 20.000 1
MLD var_3 CBT CBS CBR CBQ -175.016 20.000 3
MLD var_4 CBS CBR CBQ CBP 179.944 20.000 3
MLD var_5 CBR CBQ CBP CBG 180.000 20.000 3
MLD var_6 CBQ CBP CBG NBF -64.947 20.000 3
MLD var_7 CBP CBG CBH OBI 119.945 20.000 3
MLD CONST_1 CBG CBH NBJ CBK 180.000 0.000 0
MLD var_8 CBH NBJ CBK CBL -85.025 20.000 3
MLD var_9 NBJ CBK CBM OBO 0.005 20.000 3
MLD var_10 NBJ CBK CBL HBL1 59.987 20.000 3
MLD var_11 CBP CBG NBF CBD 154.966 20.000 3
MLD CONST_2 CBG NBF CBD CBC 180.000 0.000 0
MLD var_12 NBF CBD CBC CBB -179.951 20.000 3
MLD var_13 CBD CBC CBB CAO -179.935 20.000 3
MLD var_14 CBC CBB CAO NAN 64.972 20.000 3
MLD var_15 CBB CAO CAP OBA 59.916 20.000 3
MLD var_16 CBB CAO NAN C -154.996 20.000 3
MLD CONST_3 CAO NAN C CA 180.000 0.000 0
MLD var_17 NAN C CA N -179.990 20.000 3
MLD var_18 C CA CB HB1 59.976 20.000 3
MLD var_19 C CA N CAL -154.992 20.000 3
MLD CONST_4 CA N CAL CAI 180.000 0.000 0
MLD var_20 N CAL CAI OAH -175.030 20.000 3
MLD var_21 CAL CAI CAJ HAJ1 179.956 20.000 3
MLD var_22 CAL CAI OAH CA3 149.990 20.000 1
MLD var_23 CAI OAH CA3 CA4 150.077 20.000 1
MLD var_24 OAH CA3 CA2 CA1 -60.000 20.000 3
MLD var_25 CA3 CA2 NAD CAE -155.030 20.000 3
MLD CONST_5 CA2 NAD CAE CAF 180.000 0.000 0
MLD var_26 NAD CAE CAF HAF1 0.012 20.000 1
MLD var_27 CA3 CA2 CA1 OA6 60.000 20.000 3
MLD var_28 CA2 CA1 OA5 CA5 90.000 20.000 1
MLD var_29 CA2 CA1 OA6 CA6 -89.023 20.000 1
MLD var_30 CA1 OA6 CA6 CA5 -1.652 20.000 1
MLD var_31 OA6 CA6 CA5 CA4 89.614 20.000 3
MLD var_32 CA6 CA5 OA5 CA1 30.000 20.000 1
MLD var_33 OAH CA3 CA4 O1 180.000 20.000 3
MLD var_34 CA3 CA4 CA5 CA6 -30.000 20.000 3
MLD var_35 CA3 CA4 O1 C1 150.783 20.000 1
MLD var_36 CA4 O1 C1 O5 -64.851 20.000 1
MLD var_37 O1 C1 C2 N2 -60.000 20.000 3
MLD var_38 C1 C2 C3 C4 -60.000 20.000 3
MLD var_39 C1 C2 N2 CAB 85.494 20.000 3
MLD CONST_6 C2 N2 CAB CAA 180.000 0.000 0
MLD var_40 N2 CAB CAA HAA1 0.105 20.000 1
MLD var_41 O1 C1 O5 C5 180.000 20.000 1
MLD var_42 C1 O5 C5 C4 60.000 20.000 1
MLD var_43 O5 C5 C6 O6 64.959 20.000 3
MLD var_44 C5 C6 O6 HO6 179.986 20.000 1
MLD var_45 O5 C5 C4 C3 -60.000 20.000 3
MLD var_46 C5 C4 O4 HO4 -60.027 20.000 1
MLD var_47 C5 C4 C3 O3 180.000 20.000 3
MLD var_48 C4 C3 O3 HO3 59.995 20.000 1
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
MLD chir_01 C2 N2 C3 C1 positiv
MLD chir_02 C3 C2 O3 C4 negativ
MLD chir_03 C4 C3 O4 C5 positiv
MLD chir_04 C5 C4 C6 O5 negativ
MLD chir_05 C1 C2 O5 O1 negativ
MLD chir_06 CA4 O1 CA5 CA3 positiv
MLD chir_07 CA5 CA4 OA5 CA6 positiv
MLD chir_08 CA1 OA5 OA6 CA2 negativ
MLD chir_09 CA2 CA1 NAD CA3 positiv
MLD chir_10 CA3 CA4 CA2 OAH negativ
MLD chir_11 CAI OAH CAJ CAL positiv
MLD chir_12 CA N CB C negativ
MLD chir_13 CAO NAN CAP CBB negativ
MLD chir_14 CBG NBF CBH CBP positiv
MLD chir_15 CBK NBJ CBL CBM positiv
MLD chir_16 CBS CBR CBT NBW 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
MLD plan-1 CAB 0.020
MLD plan-1 CAA 0.020
MLD plan-1 OAC 0.020
MLD plan-1 N2 0.020
MLD plan-1 HN2 0.020
MLD plan-2 N2 0.020
MLD plan-2 CAB 0.020
MLD plan-2 C2 0.020
MLD plan-2 HN2 0.020
MLD plan-3 NAD 0.020
MLD plan-3 CA2 0.020
MLD plan-3 CAE 0.020
MLD plan-3 HNAD 0.020
MLD plan-4 CAE 0.020
MLD plan-4 NAD 0.020
MLD plan-4 CAF 0.020
MLD plan-4 OAG 0.020
MLD plan-4 HNAD 0.020
MLD plan-5 CAL 0.020
MLD plan-5 CAI 0.020
MLD plan-5 OAM 0.020
MLD plan-5 N 0.020
MLD plan-5 HN 0.020
MLD plan-6 N 0.020
MLD plan-6 CAL 0.020
MLD plan-6 CA 0.020
MLD plan-6 HN 0.020
MLD plan-7 C 0.020
MLD plan-7 CA 0.020
MLD plan-7 O 0.020
MLD plan-7 NAN 0.020
MLD plan-7 HNAN 0.020
MLD plan-8 NAN 0.020
MLD plan-8 C 0.020
MLD plan-8 CAO 0.020
MLD plan-8 HNAN 0.020
MLD plan-9 CAP 0.020
MLD plan-9 CAO 0.020
MLD plan-9 OBA 0.020
MLD plan-9 OAQ 0.020
MLD plan-10 CBD 0.020
MLD plan-10 CBC 0.020
MLD plan-10 OBE 0.020
MLD plan-10 NBF 0.020
MLD plan-10 HNBF 0.020
MLD plan-11 NBF 0.020
MLD plan-11 CBD 0.020
MLD plan-11 CBG 0.020
MLD plan-11 HNBF 0.020
MLD plan-12 CBH 0.020
MLD plan-12 CBG 0.020
MLD plan-12 OBI 0.020
MLD plan-12 NBJ 0.020
MLD plan-12 HNBJ 0.020
MLD plan-13 NBJ 0.020
MLD plan-13 CBH 0.020
MLD plan-13 CBK 0.020
MLD plan-13 HNBJ 0.020
MLD plan-14 CBM 0.020
MLD plan-14 CBK 0.020
MLD plan-14 OBO 0.020
MLD plan-14 OBN 0.020
MLD plan-15 CBT 0.020
MLD plan-15 CBS 0.020
MLD plan-15 OBV 0.020
MLD plan-15 OBU 0.020
MLD plan-16 NBW 0.020
MLD plan-16 CBS 0.020
MLD plan-16 HBW1 0.020
MLD plan-16 HBW2 0.020
# ------------------------------------------------------
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