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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
NQG NQG '5-AZANYLIDYNE-N-[(2S)-4-ETHOXY-2-HYD' non-polymer 83 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NQG
#
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
NQG OAG O O 0.000 0.000 0.000 0.000
NQG CBH C C 0.000 -0.666 0.209 -1.012
NQG NAF N NH2 0.000 -0.648 1.405 -1.698
NQG HAF2 H H 0.000 -1.216 1.537 -2.534
NQG HAF1 H H 0.000 -0.067 2.181 -1.383
NQG CBR C CH1 0.000 -1.553 -0.837 -1.672
NQG HBR H H 0.000 -1.638 -0.609 -2.744
NQG CAY C CH2 0.000 -2.952 -0.824 -1.046
NQG HAY1 H H 0.000 -3.230 0.218 -0.873
NQG HAY2 H H 0.000 -2.894 -1.346 -0.089
NQG CBM C CR5 0.000 -3.989 -1.485 -1.920
NQG CAR C CR15 0.000 -4.308 -2.803 -1.875
NQG HAR H H 0.000 -3.874 -3.551 -1.223
NQG NBD N NR15 0.000 -5.283 -3.007 -2.814
NQG HNBD H H 0.000 -5.733 -3.923 -3.017
NQG CBN C CR56 0.000 -5.583 -1.824 -3.452
NQG CAP C CR16 0.000 -6.504 -1.554 -4.470
NQG HAP H H 0.000 -7.126 -2.338 -4.887
NQG CAN C CR16 0.000 -6.593 -0.238 -4.929
NQG HAN H H 0.000 -7.298 0.006 -5.715
NQG CAO C CR16 0.000 -5.790 0.767 -4.392
NQG HAO H H 0.000 -5.877 1.779 -4.766
NQG CAQ C CR16 0.000 -4.872 0.482 -3.375
NQG HAQ H H 0.000 -4.251 1.267 -2.962
NQG CBO C CR56 0.000 -4.766 -0.839 -2.895
NQG NBB N NH1 0.000 -0.895 -2.113 -1.513
NQG HNBB H H 0.000 -0.758 -2.473 -0.579
NQG CBJ C C 0.000 -0.443 -2.868 -2.587
NQG OAI O O 0.000 -0.549 -2.544 -3.768
NQG CBQ C CH1 0.000 0.245 -4.155 -2.146
NQG HBQ H H 0.000 -0.203 -4.507 -1.206
NQG CAX C CH2 0.000 1.759 -3.979 -1.958
NQG HAX1 H H 0.000 1.921 -3.176 -1.237
NQG HAX2 H H 0.000 2.190 -3.696 -2.920
NQG CAU C CH2 0.000 2.428 -5.265 -1.454
NQG HAU1 H H 0.000 2.279 -6.039 -2.210
NQG HAU2 H H 0.000 1.929 -5.561 -0.529
NQG CAV C CH2 0.000 3.922 -5.087 -1.194
NQG HAV1 H H 0.000 4.059 -4.282 -0.468
NQG HAV2 H H 0.000 4.413 -4.817 -2.131
NQG NAZ N NH1 0.000 4.501 -6.304 -0.679
NQG HNAZ H H 0.000 3.881 -7.098 -0.599
NQG CBG C C 0.000 5.809 -6.501 -0.286
NQG NAD N N 0.000 6.214 -7.658 0.165
NQG HNAD H H 0.000 5.608 -8.403 0.233
NQG NAE N NH2 0.000 6.659 -5.428 -0.389
NQG HAE2 H H 0.000 7.635 -5.510 -0.114
NQG HAE1 H H 0.000 6.326 -4.533 -0.741
NQG NBA N NH1 0.000 -0.018 -5.129 -3.207
NQG HNBA H H 0.000 0.644 -5.228 -3.963
NQG C C C 0.000 -1.150 -5.913 -3.197
NQG O O O 0.000 -2.026 -5.888 -2.335
NQG CA C CH1 0.000 -1.188 -6.870 -4.383
NQG HA H H 0.000 -0.293 -7.509 -4.369
NQG CB C CH2 0.000 -1.270 -6.134 -5.728
NQG HB1 H H 0.000 -1.325 -6.882 -6.522
NQG HB2 H H 0.000 -0.360 -5.543 -5.848
NQG CAT C CH2 0.000 -2.493 -5.213 -5.806
NQG HAT1 H H 0.000 -2.458 -4.514 -4.968
NQG HAT2 H H 0.000 -3.395 -5.823 -5.733
NQG CAM C CSP 0.000 -2.508 -4.464 -7.070
NQG NAC N NS 0.000 -2.521 -3.871 -8.067
NQG N N NH1 0.000 -2.380 -7.696 -4.187
NQG HN H H 0.000 -3.185 -7.294 -3.729
NQG CBK C C 0.000 -2.435 -9.005 -4.608
NQG OAJ O O 0.000 -1.531 -9.613 -5.177
NQG CBS C CH1 0.000 -3.786 -9.641 -4.308
NQG HBS H H 0.000 -4.576 -9.040 -4.779
NQG OAL O OH1 0.000 -3.807 -10.947 -4.864
NQG HOAL H H 0.000 -4.171 -10.907 -5.759
NQG CBT C CH2 0.000 -4.047 -9.712 -2.802
NQG HBT1 H H 0.000 -4.010 -8.696 -2.404
NQG HBT2 H H 0.000 -3.252 -10.308 -2.349
NQG CBL C C 0.000 -5.391 -10.332 -2.482
NQG OAK O O -0.500 -6.227 -10.724 -3.327
NQG OBE O O2 -0.500 -5.523 -10.394 -1.240
NQG CAS C CH2 0.000 -6.762 -10.974 -0.663
NQG HAS1 H H 0.000 -6.849 -11.999 -1.031
NQG HAS2 H H 0.000 -7.604 -10.384 -1.030
NQG CAA C CH3 0.000 -6.766 -10.977 0.851
NQG HAA3 H H 0.000 -5.949 -11.550 1.205
NQG HAA2 H H 0.000 -6.680 -9.982 1.206
NQG HAA1 H H 0.000 -7.672 -11.399 1.201
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
NQG OAG n/a CBH START
NQG CBH OAG CBR .
NQG NAF CBH HAF1 .
NQG HAF2 NAF . .
NQG HAF1 NAF . .
NQG CBR CBH NBB .
NQG HBR CBR . .
NQG CAY CBR CBM .
NQG HAY1 CAY . .
NQG HAY2 CAY . .
NQG CBM CAY CAR .
NQG CAR CBM NBD .
NQG HAR CAR . .
NQG NBD CAR CBN .
NQG HNBD NBD . .
NQG CBN NBD CBO .
NQG CAP CBN CAN .
NQG HAP CAP . .
NQG CAN CAP CAO .
NQG HAN CAN . .
NQG CAO CAN CAQ .
NQG HAO CAO . .
NQG CAQ CAO HAQ .
NQG HAQ CAQ . .
NQG CBO CBN . .
NQG NBB CBR CBJ .
NQG HNBB NBB . .
NQG CBJ NBB CBQ .
NQG OAI CBJ . .
NQG CBQ CBJ NBA .
NQG HBQ CBQ . .
NQG CAX CBQ CAU .
NQG HAX1 CAX . .
NQG HAX2 CAX . .
NQG CAU CAX CAV .
NQG HAU1 CAU . .
NQG HAU2 CAU . .
NQG CAV CAU NAZ .
NQG HAV1 CAV . .
NQG HAV2 CAV . .
NQG NAZ CAV CBG .
NQG HNAZ NAZ . .
NQG CBG NAZ NAE .
NQG NAD CBG HNAD .
NQG HNAD NAD . .
NQG NAE CBG HAE1 .
NQG HAE2 NAE . .
NQG HAE1 NAE . .
NQG NBA CBQ C .
NQG HNBA NBA . .
NQG C NBA CA .
NQG O C . .
NQG CA C N .
NQG HA CA . .
NQG CB CA CAT .
NQG HB1 CB . .
NQG HB2 CB . .
NQG CAT CB CAM .
NQG HAT1 CAT . .
NQG HAT2 CAT . .
NQG CAM CAT NAC .
NQG NAC CAM . .
NQG N CA CBK .
NQG HN N . .
NQG CBK N CBS .
NQG OAJ CBK . .
NQG CBS CBK CBT .
NQG HBS CBS . .
NQG OAL CBS HOAL .
NQG HOAL OAL . .
NQG CBT CBS CBL .
NQG HBT1 CBT . .
NQG HBT2 CBT . .
NQG CBL CBT OBE .
NQG OAK CBL . .
NQG OBE CBL CAS .
NQG CAS OBE CAA .
NQG HAS1 CAS . .
NQG HAS2 CAS . .
NQG CAA CAS HAA1 .
NQG HAA3 CAA . .
NQG HAA2 CAA . .
NQG HAA1 CAA . END
NQG CBM CBO . ADD
NQG CBO CAQ . 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
NQG CAA CAS single 1.513 0.020
NQG HAA1 CAA single 1.059 0.020
NQG HAA2 CAA single 1.059 0.020
NQG HAA3 CAA single 1.059 0.020
NQG CAS OBE single 1.426 0.020
NQG HAS1 CAS single 1.092 0.020
NQG HAS2 CAS single 1.092 0.020
NQG OBE CBL deloc 1.454 0.020
NQG CBL CBT single 1.510 0.020
NQG OAK CBL deloc 1.220 0.020
NQG CBT CBS single 1.524 0.020
NQG HBT1 CBT single 1.092 0.020
NQG HBT2 CBT single 1.092 0.020
NQG OAL CBS single 1.432 0.020
NQG CBS CBK single 1.500 0.020
NQG HBS CBS single 1.099 0.020
NQG HOAL OAL single 0.967 0.020
NQG CBK N single 1.330 0.020
NQG OAJ CBK double 1.220 0.020
NQG N CA single 1.450 0.020
NQG HN N single 1.010 0.020
NQG CB CA single 1.524 0.020
NQG CA C single 1.500 0.020
NQG HA CA single 1.099 0.020
NQG CAT CB single 1.524 0.020
NQG HB1 CB single 1.092 0.020
NQG HB2 CB single 1.092 0.020
NQG CAM CAT single 1.470 0.020
NQG HAT1 CAT single 1.092 0.020
NQG HAT2 CAT single 1.092 0.020
NQG NAC CAM triple 1.158 0.020
NQG O C double 1.220 0.020
NQG C NBA single 1.330 0.020
NQG NBA CBQ single 1.450 0.020
NQG HNBA NBA single 1.010 0.020
NQG CAX CBQ single 1.524 0.020
NQG CBQ CBJ single 1.500 0.020
NQG HBQ CBQ single 1.099 0.020
NQG CAU CAX single 1.524 0.020
NQG HAX1 CAX single 1.092 0.020
NQG HAX2 CAX single 1.092 0.020
NQG CAV CAU single 1.524 0.020
NQG HAU1 CAU single 1.092 0.020
NQG HAU2 CAU single 1.092 0.020
NQG NAZ CAV single 1.450 0.020
NQG HAV1 CAV single 1.092 0.020
NQG HAV2 CAV single 1.092 0.020
NQG CBG NAZ single 1.330 0.020
NQG HNAZ NAZ single 1.010 0.020
NQG NAE CBG single 1.332 0.020
NQG NAD CBG double 1.260 0.020
NQG HAE1 NAE single 1.010 0.020
NQG HAE2 NAE single 1.010 0.020
NQG HNAD NAD single 0.954 0.020
NQG OAI CBJ double 1.220 0.020
NQG CBJ NBB single 1.330 0.020
NQG NBB CBR single 1.450 0.020
NQG HNBB NBB single 1.010 0.020
NQG CAY CBR single 1.524 0.020
NQG CBR CBH single 1.500 0.020
NQG HBR CBR single 1.099 0.020
NQG NAF CBH single 1.332 0.020
NQG CBH OAG double 1.220 0.020
NQG HAF1 NAF single 1.010 0.020
NQG HAF2 NAF single 1.010 0.020
NQG CBM CAY single 1.510 0.020
NQG HAY1 CAY single 1.092 0.020
NQG HAY2 CAY single 1.092 0.020
NQG CBM CBO single 1.490 0.020
NQG CAR CBM double 1.387 0.020
NQG CBO CAQ double 1.390 0.020
NQG CBO CBN single 1.490 0.020
NQG CAQ CAO single 1.390 0.020
NQG HAQ CAQ single 1.083 0.020
NQG CAO CAN double 1.390 0.020
NQG HAO CAO single 1.083 0.020
NQG CAN CAP single 1.390 0.020
NQG HAN CAN single 1.083 0.020
NQG CAP CBN double 1.390 0.020
NQG HAP CAP single 1.083 0.020
NQG CBN NBD single 1.340 0.020
NQG NBD CAR single 1.350 0.020
NQG HNBD NBD single 1.040 0.020
NQG HAR CAR single 1.083 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
NQG OAG CBH NAF 123.000 3.000
NQG OAG CBH CBR 120.500 3.000
NQG NAF CBH CBR 120.000 3.000
NQG CBH NAF HAF2 120.000 3.000
NQG CBH NAF HAF1 120.000 3.000
NQG HAF2 NAF HAF1 120.000 3.000
NQG CBH CBR HBR 108.810 3.000
NQG CBH CBR CAY 109.470 3.000
NQG CBH CBR NBB 111.600 3.000
NQG HBR CBR CAY 108.340 3.000
NQG HBR CBR NBB 108.550 3.000
NQG CAY CBR NBB 110.000 3.000
NQG CBR CAY HAY1 109.470 3.000
NQG CBR CAY HAY2 109.470 3.000
NQG CBR CAY CBM 109.470 3.000
NQG HAY1 CAY HAY2 107.900 3.000
NQG HAY1 CAY CBM 109.470 3.000
NQG HAY2 CAY CBM 109.470 3.000
NQG CAY CBM CAR 126.000 3.000
NQG CAY CBM CBO 126.000 3.000
NQG CAR CBM CBO 108.000 3.000
NQG CBM CAR HAR 126.000 3.000
NQG CBM CAR NBD 108.000 3.000
NQG HAR CAR NBD 126.000 3.000
NQG CAR NBD HNBD 126.000 3.000
NQG CAR NBD CBN 108.000 3.000
NQG HNBD NBD CBN 126.000 3.000
NQG NBD CBN CAP 132.000 3.000
NQG NBD CBN CBO 108.000 3.000
NQG CAP CBN CBO 120.000 3.000
NQG CBN CAP HAP 120.000 3.000
NQG CBN CAP CAN 120.000 3.000
NQG HAP CAP CAN 120.000 3.000
NQG CAP CAN HAN 120.000 3.000
NQG CAP CAN CAO 120.000 3.000
NQG HAN CAN CAO 120.000 3.000
NQG CAN CAO HAO 120.000 3.000
NQG CAN CAO CAQ 120.000 3.000
NQG HAO CAO CAQ 120.000 3.000
NQG CAO CAQ HAQ 120.000 3.000
NQG CAO CAQ CBO 120.000 3.000
NQG HAQ CAQ CBO 120.000 3.000
NQG CBN CBO CBM 108.000 3.000
NQG CBN CBO CAQ 120.000 3.000
NQG CBM CBO CAQ 126.000 3.000
NQG CBR NBB HNBB 118.500 3.000
NQG CBR NBB CBJ 121.500 3.000
NQG HNBB NBB CBJ 120.000 3.000
NQG NBB CBJ OAI 123.000 3.000
NQG NBB CBJ CBQ 116.500 3.000
NQG OAI CBJ CBQ 120.500 3.000
NQG CBJ CBQ HBQ 108.810 3.000
NQG CBJ CBQ CAX 109.470 3.000
NQG CBJ CBQ NBA 111.600 3.000
NQG HBQ CBQ CAX 108.340 3.000
NQG HBQ CBQ NBA 108.550 3.000
NQG CAX CBQ NBA 110.000 3.000
NQG CBQ CAX HAX1 109.470 3.000
NQG CBQ CAX HAX2 109.470 3.000
NQG CBQ CAX CAU 111.000 3.000
NQG HAX1 CAX HAX2 107.900 3.000
NQG HAX1 CAX CAU 109.470 3.000
NQG HAX2 CAX CAU 109.470 3.000
NQG CAX CAU HAU1 109.470 3.000
NQG CAX CAU HAU2 109.470 3.000
NQG CAX CAU CAV 111.000 3.000
NQG HAU1 CAU HAU2 107.900 3.000
NQG HAU1 CAU CAV 109.470 3.000
NQG HAU2 CAU CAV 109.470 3.000
NQG CAU CAV HAV1 109.470 3.000
NQG CAU CAV HAV2 109.470 3.000
NQG CAU CAV NAZ 112.000 3.000
NQG HAV1 CAV HAV2 107.900 3.000
NQG HAV1 CAV NAZ 109.470 3.000
NQG HAV2 CAV NAZ 109.470 3.000
NQG CAV NAZ HNAZ 118.500 3.000
NQG CAV NAZ CBG 121.500 3.000
NQG HNAZ NAZ CBG 120.000 3.000
NQG NAZ CBG NAD 120.000 3.000
NQG NAZ CBG NAE 120.000 3.000
NQG NAD CBG NAE 120.000 3.000
NQG CBG NAD HNAD 120.000 3.000
NQG CBG NAE HAE2 120.000 3.000
NQG CBG NAE HAE1 120.000 3.000
NQG HAE2 NAE HAE1 120.000 3.000
NQG CBQ NBA HNBA 118.500 3.000
NQG CBQ NBA C 121.500 3.000
NQG HNBA NBA C 120.000 3.000
NQG NBA C O 123.000 3.000
NQG NBA C CA 116.500 3.000
NQG O C CA 120.500 3.000
NQG C CA HA 108.810 3.000
NQG C CA CB 109.470 3.000
NQG C CA N 111.600 3.000
NQG HA CA CB 108.340 3.000
NQG HA CA N 108.550 3.000
NQG CB CA N 110.000 3.000
NQG CA CB HB1 109.470 3.000
NQG CA CB HB2 109.470 3.000
NQG CA CB CAT 111.000 3.000
NQG HB1 CB HB2 107.900 3.000
NQG HB1 CB CAT 109.470 3.000
NQG HB2 CB CAT 109.470 3.000
NQG CB CAT HAT1 109.470 3.000
NQG CB CAT HAT2 109.470 3.000
NQG CB CAT CAM 109.500 3.000
NQG HAT1 CAT HAT2 107.900 3.000
NQG HAT1 CAT CAM 109.500 3.000
NQG HAT2 CAT CAM 109.500 3.000
NQG CAT CAM NAC 180.000 3.000
NQG CA N HN 118.500 3.000
NQG CA N CBK 121.500 3.000
NQG HN N CBK 120.000 3.000
NQG N CBK OAJ 123.000 3.000
NQG N CBK CBS 116.500 3.000
NQG OAJ CBK CBS 120.500 3.000
NQG CBK CBS HBS 108.810 3.000
NQG CBK CBS OAL 109.470 3.000
NQG CBK CBS CBT 109.470 3.000
NQG HBS CBS OAL 109.470 3.000
NQG HBS CBS CBT 108.340 3.000
NQG OAL CBS CBT 109.470 3.000
NQG CBS OAL HOAL 109.470 3.000
NQG CBS CBT HBT1 109.470 3.000
NQG CBS CBT HBT2 109.470 3.000
NQG CBS CBT CBL 109.470 3.000
NQG HBT1 CBT HBT2 107.900 3.000
NQG HBT1 CBT CBL 109.470 3.000
NQG HBT2 CBT CBL 109.470 3.000
NQG CBT CBL OAK 120.500 3.000
NQG CBT CBL OBE 120.000 3.000
NQG OAK CBL OBE 119.000 3.000
NQG CBL OBE CAS 120.000 3.000
NQG OBE CAS HAS1 109.470 3.000
NQG OBE CAS HAS2 109.470 3.000
NQG OBE CAS CAA 109.470 3.000
NQG HAS1 CAS HAS2 107.900 3.000
NQG HAS1 CAS CAA 109.470 3.000
NQG HAS2 CAS CAA 109.470 3.000
NQG CAS CAA HAA3 109.470 3.000
NQG CAS CAA HAA2 109.470 3.000
NQG CAS CAA HAA1 109.470 3.000
NQG HAA3 CAA HAA2 109.470 3.000
NQG HAA3 CAA HAA1 109.470 3.000
NQG HAA2 CAA HAA1 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
NQG CONST_1 OAG CBH NAF HAF1 0.000 0.000 0
NQG var_1 OAG CBH CBR NBB -34.981 20.000 3
NQG var_2 CBH CBR CAY CBM 161.173 20.000 3
NQG var_3 CBR CAY CBM CAR 89.956 20.000 2
NQG CONST_2 CAY CBM CBO CBN 180.000 0.000 0
NQG CONST_3 CAY CBM CAR NBD 180.000 0.000 0
NQG CONST_4 CBM CAR NBD CBN 0.000 0.000 0
NQG CONST_5 CAR NBD CBN CBO 0.000 0.000 0
NQG CONST_6 NBD CBN CAP CAN 180.000 0.000 0
NQG CONST_7 CBN CAP CAN CAO 0.000 0.000 0
NQG CONST_8 CAP CAN CAO CAQ 0.000 0.000 0
NQG CONST_9 CAN CAO CAQ CBO 0.000 0.000 0
NQG CONST_10 NBD CBN CBO CBM 0.000 0.000 0
NQG CONST_11 CBN CBO CAQ CAO 0.000 0.000 0
NQG var_4 CBH CBR NBB CBJ -116.645 20.000 3
NQG CONST_12 CBR NBB CBJ CBQ 180.000 0.000 0
NQG var_5 NBB CBJ CBQ NBA 148.739 20.000 3
NQG var_6 CBJ CBQ CAX CAU 177.433 20.000 3
NQG var_7 CBQ CAX CAU CAV -177.072 20.000 3
NQG var_8 CAX CAU CAV NAZ 178.057 20.000 3
NQG var_9 CAU CAV NAZ CBG -177.454 20.000 3
NQG CONST_13 CAV NAZ CBG NAE 0.000 0.000 0
NQG CONST_14 NAZ CBG NAD HNAD 0.000 0.000 0
NQG CONST_15 NAZ CBG NAE HAE1 0.000 0.000 0
NQG var_10 CBJ CBQ NBA C -87.997 20.000 3
NQG CONST_16 CBQ NBA C CA 180.000 0.000 0
NQG var_11 NBA C CA N 175.932 20.000 3
NQG var_12 C CA CB CAT -57.455 20.000 3
NQG var_13 CA CB CAT CAM 176.797 20.000 3
NQG var_14 CB CAT CAM NAC -164.651 20.000 1
NQG var_15 C CA N CBK -148.046 20.000 3
NQG CONST_17 CA N CBK CBS 180.000 0.000 0
NQG var_16 N CBK CBS CBT -63.432 20.000 3
NQG var_17 CBK CBS OAL HOAL -91.769 20.000 1
NQG var_18 CBK CBS CBT CBL 179.545 20.000 3
NQG var_19 CBS CBT CBL OBE 178.140 20.000 3
NQG var_20 CBT CBL OBE CAS -179.690 20.000 1
NQG var_21 CBL OBE CAS CAA 179.982 20.000 1
NQG var_22 OBE CAS CAA HAA1 179.954 20.000 3
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
NQG chir_01 CBS CBT OAL CBK positiv
NQG chir_02 CA N CB C negativ
NQG chir_03 CBQ NBA CAX CBJ negativ
NQG chir_04 CBR NBB CBH CAY 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
NQG plan-1 CBL 0.020
NQG plan-1 OBE 0.020
NQG plan-1 OAK 0.020
NQG plan-1 CBT 0.020
NQG plan-2 CBK 0.020
NQG plan-2 CBS 0.020
NQG plan-2 OAJ 0.020
NQG plan-2 N 0.020
NQG plan-2 HN 0.020
NQG plan-3 N 0.020
NQG plan-3 CBK 0.020
NQG plan-3 CA 0.020
NQG plan-3 HN 0.020
NQG plan-4 C 0.020
NQG plan-4 CA 0.020
NQG plan-4 O 0.020
NQG plan-4 NBA 0.020
NQG plan-4 HNBA 0.020
NQG plan-5 NBA 0.020
NQG plan-5 C 0.020
NQG plan-5 CBQ 0.020
NQG plan-5 HNBA 0.020
NQG plan-6 NAZ 0.020
NQG plan-6 CAV 0.020
NQG plan-6 CBG 0.020
NQG plan-6 HNAZ 0.020
NQG plan-7 CBG 0.020
NQG plan-7 NAZ 0.020
NQG plan-7 NAE 0.020
NQG plan-7 NAD 0.020
NQG plan-7 HNAD 0.020
NQG plan-7 HNAZ 0.020
NQG plan-7 HAE2 0.020
NQG plan-7 HAE1 0.020
NQG plan-8 NAE 0.020
NQG plan-8 CBG 0.020
NQG plan-8 HAE1 0.020
NQG plan-8 HAE2 0.020
NQG plan-9 CBJ 0.020
NQG plan-9 CBQ 0.020
NQG plan-9 OAI 0.020
NQG plan-9 NBB 0.020
NQG plan-9 HNBB 0.020
NQG plan-10 NBB 0.020
NQG plan-10 CBJ 0.020
NQG plan-10 CBR 0.020
NQG plan-10 HNBB 0.020
NQG plan-11 CBH 0.020
NQG plan-11 CBR 0.020
NQG plan-11 OAG 0.020
NQG plan-11 NAF 0.020
NQG plan-11 HAF2 0.020
NQG plan-11 HAF1 0.020
NQG plan-12 NAF 0.020
NQG plan-12 CBH 0.020
NQG plan-12 HAF1 0.020
NQG plan-12 HAF2 0.020
NQG plan-13 CBM 0.020
NQG plan-13 CAY 0.020
NQG plan-13 CBO 0.020
NQG plan-13 CAR 0.020
NQG plan-13 NBD 0.020
NQG plan-13 CAQ 0.020
NQG plan-13 CBN 0.020
NQG plan-13 CAO 0.020
NQG plan-13 CAN 0.020
NQG plan-13 CAP 0.020
NQG plan-13 HAQ 0.020
NQG plan-13 HAO 0.020
NQG plan-13 HAN 0.020
NQG plan-13 HAP 0.020
NQG plan-13 HNBD 0.020
NQG plan-13 HAR 0.020
# ------------------------------------------------------
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