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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
AMX AMX 'AMIDOCARBOXYMETHYLDETHIA COENZYME *A' non-polymer 86 51 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMX
#
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
AMX O2 O O 0.000 0.000 0.000 0.000
AMX C2 C C 0.000 -0.053 -1.207 0.089
AMX N2 N NH2 0.000 0.925 -1.965 -0.447
AMX HN22 H H 0.000 0.886 -2.975 -0.376
AMX HN21 H H 0.000 1.705 -1.530 -0.925
AMX C1 C CH2 0.000 -1.210 -1.861 0.797
AMX H11 H H 0.000 -0.836 -2.446 1.640
AMX H12 H H 0.000 -1.736 -2.519 0.103
AMX C2P C CH2 0.000 -2.170 -0.784 1.308
AMX H21 H H 0.000 -2.542 -0.199 0.465
AMX H22 H H 0.000 -1.642 -0.126 2.002
AMX C3P C CH2 0.000 -3.345 -1.448 2.028
AMX H31 H H 0.000 -2.972 -2.034 2.870
AMX H32 H H 0.000 -3.871 -2.106 1.333
AMX N4P N NH1 0.000 -4.264 -0.417 2.517
AMX HN4 H H 0.000 -4.061 0.559 2.352
AMX C5P C C 0.000 -5.379 -0.770 3.187
AMX O5P O O 0.000 -5.622 -1.942 3.385
AMX C6P C CH2 0.000 -6.323 0.290 3.688
AMX H61 H H 0.000 -6.695 0.874 2.844
AMX H62 H H 0.000 -5.795 0.948 4.381
AMX C7P C CH2 0.000 -7.499 -0.373 4.408
AMX H71 H H 0.000 -7.125 -0.959 5.251
AMX H72 H H 0.000 -8.025 -1.032 3.714
AMX N8P N NH1 0.000 -8.417 0.657 4.897
AMX HN8 H H 0.000 -8.215 1.633 4.733
AMX C9P C C 0.000 -9.532 0.304 5.567
AMX O9P O O 0.000 -9.810 -0.868 5.706
AMX CAP C CH1 0.000 -10.435 1.365 6.142
AMX H10 H H 0.000 -9.833 2.087 6.711
AMX OAP O OH1 0.000 -11.395 0.757 7.008
AMX HO1 H H 0.000 -11.924 0.122 6.507
AMX CBP C CT 0.000 -11.159 2.089 5.006
AMX CDP C CH3 0.000 -10.142 2.862 4.162
AMX H133 H H 0.000 -10.652 3.458 3.450
AMX H132 H H 0.000 -9.560 3.485 4.791
AMX H131 H H 0.000 -9.507 2.179 3.659
AMX CEP C CH3 0.000 -12.181 3.065 5.591
AMX H143 H H 0.000 -11.678 3.813 6.148
AMX H142 H H 0.000 -12.729 3.519 4.806
AMX H141 H H 0.000 -12.847 2.541 6.227
AMX CCP C CH2 0.000 -11.878 1.066 4.124
AMX H121 H H 0.000 -12.603 0.513 4.727
AMX H122 H H 0.000 -11.148 0.369 3.707
AMX O6A O O2 0.000 -12.555 1.742 3.063
AMX P2A P P 0.000 -13.285 0.609 2.181
AMX O4A O OP -0.500 -14.248 -0.134 3.030
AMX O5A O OP -0.500 -12.271 -0.330 1.644
AMX O3A O O2 0.000 -14.071 1.304 0.961
AMX P1A P P 0.000 -14.774 0.121 0.126
AMX O1A O OP -0.500 -13.736 -0.811 -0.379
AMX O2A O OP -0.500 -15.713 -0.615 1.007
AMX O5B O O2 0.000 -15.582 0.747 -1.117
AMX C5B C CH2 0.000 -16.180 -0.346 -1.815
AMX H51A H H 0.000 -16.853 -0.881 -1.142
AMX H52A H H 0.000 -15.399 -1.026 -2.162
AMX C4B C CH1 0.000 -16.968 0.183 -3.015
AMX H4B H H 0.000 -17.748 0.877 -2.672
AMX C3B C CH1 0.000 -17.611 -0.990 -3.779
AMX H3B H H 0.000 -17.321 -1.948 -3.327
AMX O3B O O2 0.000 -19.033 -0.860 -3.805
AMX P3B P P 0.000 -19.636 -2.211 -3.171
AMX O9A O OP -0.666 -19.190 -3.398 -3.997
AMX O8A O OP -0.666 -21.148 -2.138 -3.169
AMX O7A O OP -0.666 -19.136 -2.370 -1.752
AMX C2B C CH1 0.000 -17.029 -0.869 -5.211
AMX H2B H H 0.000 -16.171 -1.542 -5.343
AMX O2B O OH1 0.000 -18.035 -1.129 -6.193
AMX HO2A H H 0.000 -17.676 -0.959 -7.074
AMX O4B O O2 0.000 -16.081 0.855 -3.924
AMX C1B C CH1 0.000 -16.581 0.613 -5.257
AMX H1B H H 0.000 -17.436 1.268 -5.473
AMX N9A N NR5 0.000 -15.521 0.805 -6.249
AMX C4A C CR56 0.000 -15.691 1.195 -7.554
AMX N3A N NRD6 0.000 -16.736 1.517 -8.308
AMX C2A C CR16 0.000 -16.573 1.868 -9.566
AMX H2A H H 0.000 -17.447 2.119 -10.155
AMX C8A C CR15 0.000 -14.185 0.624 -6.046
AMX H8A H H 0.000 -13.735 0.311 -5.113
AMX N7A N NRD5 0.000 -13.531 0.883 -7.142
AMX C5A C CR56 0.000 -14.403 1.246 -8.113
AMX C6A C CR6 0.000 -14.280 1.626 -9.460
AMX N1A N NRD6 0.000 -15.384 1.925 -10.137
AMX N6A N NH2 0.000 -13.038 1.690 -10.067
AMX H62A H H 0.000 -12.197 1.462 -9.546
AMX H61A H H 0.000 -12.953 1.965 -11.041
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
AMX O2 n/a C2 START
AMX C2 O2 C1 .
AMX N2 C2 HN21 .
AMX HN22 N2 . .
AMX HN21 N2 . .
AMX C1 C2 C2P .
AMX H11 C1 . .
AMX H12 C1 . .
AMX C2P C1 C3P .
AMX H21 C2P . .
AMX H22 C2P . .
AMX C3P C2P N4P .
AMX H31 C3P . .
AMX H32 C3P . .
AMX N4P C3P C5P .
AMX HN4 N4P . .
AMX C5P N4P C6P .
AMX O5P C5P . .
AMX C6P C5P C7P .
AMX H61 C6P . .
AMX H62 C6P . .
AMX C7P C6P N8P .
AMX H71 C7P . .
AMX H72 C7P . .
AMX N8P C7P C9P .
AMX HN8 N8P . .
AMX C9P N8P CAP .
AMX O9P C9P . .
AMX CAP C9P CBP .
AMX H10 CAP . .
AMX OAP CAP HO1 .
AMX HO1 OAP . .
AMX CBP CAP CCP .
AMX CDP CBP H131 .
AMX H133 CDP . .
AMX H132 CDP . .
AMX H131 CDP . .
AMX CEP CBP H141 .
AMX H143 CEP . .
AMX H142 CEP . .
AMX H141 CEP . .
AMX CCP CBP O6A .
AMX H121 CCP . .
AMX H122 CCP . .
AMX O6A CCP P2A .
AMX P2A O6A O3A .
AMX O4A P2A . .
AMX O5A P2A . .
AMX O3A P2A P1A .
AMX P1A O3A O5B .
AMX O1A P1A . .
AMX O2A P1A . .
AMX O5B P1A C5B .
AMX C5B O5B C4B .
AMX H51A C5B . .
AMX H52A C5B . .
AMX C4B C5B O4B .
AMX H4B C4B . .
AMX C3B C4B C2B .
AMX H3B C3B . .
AMX O3B C3B P3B .
AMX P3B O3B O7A .
AMX O9A P3B . .
AMX O8A P3B . .
AMX O7A P3B . .
AMX C2B C3B O2B .
AMX H2B C2B . .
AMX O2B C2B HO2A .
AMX HO2A O2B . .
AMX O4B C4B C1B .
AMX C1B O4B N9A .
AMX H1B C1B . .
AMX N9A C1B C8A .
AMX C4A N9A N3A .
AMX N3A C4A C2A .
AMX C2A N3A H2A .
AMX H2A C2A . .
AMX C8A N9A N7A .
AMX H8A C8A . .
AMX N7A C8A C5A .
AMX C5A N7A C6A .
AMX C6A C5A N6A .
AMX N1A C6A . .
AMX N6A C6A H61A .
AMX H62A N6A . .
AMX H61A N6A . END
AMX N1A C2A . ADD
AMX C4A C5A . ADD
AMX C1B C2B . 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
AMX N1A C2A single 1.337 0.020
AMX N1A C6A double 1.350 0.020
AMX C2A N3A double 1.337 0.020
AMX H2A C2A single 1.083 0.020
AMX N3A C4A single 1.355 0.020
AMX C4A C5A double 1.490 0.020
AMX C4A N9A single 1.337 0.020
AMX C6A C5A single 1.490 0.020
AMX C5A N7A single 1.350 0.020
AMX N6A C6A single 1.355 0.020
AMX H61A N6A single 1.010 0.020
AMX H62A N6A single 1.010 0.020
AMX N7A C8A double 1.350 0.020
AMX C8A N9A single 1.337 0.020
AMX H8A C8A single 1.083 0.020
AMX N9A C1B single 1.485 0.020
AMX C1B C2B single 1.524 0.020
AMX C1B O4B single 1.426 0.020
AMX H1B C1B single 1.099 0.020
AMX O2B C2B single 1.432 0.020
AMX C2B C3B single 1.524 0.020
AMX H2B C2B single 1.099 0.020
AMX HO2A O2B single 0.967 0.020
AMX O3B C3B single 1.426 0.020
AMX C3B C4B single 1.524 0.020
AMX H3B C3B single 1.099 0.020
AMX P3B O3B single 1.610 0.020
AMX O7A P3B deloc 1.510 0.020
AMX O8A P3B deloc 1.510 0.020
AMX O9A P3B deloc 1.510 0.020
AMX O4B C4B single 1.426 0.020
AMX C4B C5B single 1.524 0.020
AMX H4B C4B single 1.099 0.020
AMX C5B O5B single 1.426 0.020
AMX H51A C5B single 1.092 0.020
AMX H52A C5B single 1.092 0.020
AMX O5B P1A single 1.610 0.020
AMX O1A P1A deloc 1.510 0.020
AMX O2A P1A deloc 1.510 0.020
AMX P1A O3A single 1.610 0.020
AMX O3A P2A single 1.610 0.020
AMX O4A P2A deloc 1.510 0.020
AMX O5A P2A deloc 1.510 0.020
AMX P2A O6A single 1.610 0.020
AMX O6A CCP single 1.426 0.020
AMX CCP CBP single 1.524 0.020
AMX CDP CBP single 1.524 0.020
AMX CEP CBP single 1.524 0.020
AMX CBP CAP single 1.524 0.020
AMX H121 CCP single 1.092 0.020
AMX H122 CCP single 1.092 0.020
AMX H131 CDP single 1.059 0.020
AMX H132 CDP single 1.059 0.020
AMX H133 CDP single 1.059 0.020
AMX H141 CEP single 1.059 0.020
AMX H142 CEP single 1.059 0.020
AMX H143 CEP single 1.059 0.020
AMX OAP CAP single 1.432 0.020
AMX CAP C9P single 1.500 0.020
AMX H10 CAP single 1.099 0.020
AMX HO1 OAP single 0.967 0.020
AMX O9P C9P double 1.220 0.020
AMX C9P N8P single 1.330 0.020
AMX N8P C7P single 1.450 0.020
AMX HN8 N8P single 1.010 0.020
AMX C7P C6P single 1.524 0.020
AMX H71 C7P single 1.092 0.020
AMX H72 C7P single 1.092 0.020
AMX C6P C5P single 1.510 0.020
AMX H61 C6P single 1.092 0.020
AMX H62 C6P single 1.092 0.020
AMX O5P C5P double 1.220 0.020
AMX C5P N4P single 1.330 0.020
AMX N4P C3P single 1.450 0.020
AMX HN4 N4P single 1.010 0.020
AMX C3P C2P single 1.524 0.020
AMX H31 C3P single 1.092 0.020
AMX H32 C3P single 1.092 0.020
AMX C2P C1 single 1.524 0.020
AMX H21 C2P single 1.092 0.020
AMX H22 C2P single 1.092 0.020
AMX C1 C2 single 1.510 0.020
AMX H11 C1 single 1.092 0.020
AMX H12 C1 single 1.092 0.020
AMX C2 O2 double 1.220 0.020
AMX N2 C2 single 1.332 0.020
AMX HN21 N2 single 1.010 0.020
AMX HN22 N2 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
AMX O2 C2 N2 123.000 3.000
AMX O2 C2 C1 120.500 3.000
AMX N2 C2 C1 116.500 3.000
AMX C2 N2 HN22 120.000 3.000
AMX C2 N2 HN21 120.000 3.000
AMX HN22 N2 HN21 120.000 3.000
AMX C2 C1 H11 109.470 3.000
AMX C2 C1 H12 109.470 3.000
AMX C2 C1 C2P 109.470 3.000
AMX H11 C1 H12 107.900 3.000
AMX H11 C1 C2P 109.470 3.000
AMX H12 C1 C2P 109.470 3.000
AMX C1 C2P H21 109.470 3.000
AMX C1 C2P H22 109.470 3.000
AMX C1 C2P C3P 111.000 3.000
AMX H21 C2P H22 107.900 3.000
AMX H21 C2P C3P 109.470 3.000
AMX H22 C2P C3P 109.470 3.000
AMX C2P C3P H31 109.470 3.000
AMX C2P C3P H32 109.470 3.000
AMX C2P C3P N4P 112.000 3.000
AMX H31 C3P H32 107.900 3.000
AMX H31 C3P N4P 109.470 3.000
AMX H32 C3P N4P 109.470 3.000
AMX C3P N4P HN4 118.500 3.000
AMX C3P N4P C5P 121.500 3.000
AMX HN4 N4P C5P 120.000 3.000
AMX N4P C5P O5P 123.000 3.000
AMX N4P C5P C6P 116.500 3.000
AMX O5P C5P C6P 120.500 3.000
AMX C5P C6P H61 109.470 3.000
AMX C5P C6P H62 109.470 3.000
AMX C5P C6P C7P 109.470 3.000
AMX H61 C6P H62 107.900 3.000
AMX H61 C6P C7P 109.470 3.000
AMX H62 C6P C7P 109.470 3.000
AMX C6P C7P H71 109.470 3.000
AMX C6P C7P H72 109.470 3.000
AMX C6P C7P N8P 112.000 3.000
AMX H71 C7P H72 107.900 3.000
AMX H71 C7P N8P 109.470 3.000
AMX H72 C7P N8P 109.470 3.000
AMX C7P N8P HN8 118.500 3.000
AMX C7P N8P C9P 121.500 3.000
AMX HN8 N8P C9P 120.000 3.000
AMX N8P C9P O9P 123.000 3.000
AMX N8P C9P CAP 116.500 3.000
AMX O9P C9P CAP 120.500 3.000
AMX C9P CAP H10 108.810 3.000
AMX C9P CAP OAP 109.470 3.000
AMX C9P CAP CBP 109.470 3.000
AMX H10 CAP OAP 109.470 3.000
AMX H10 CAP CBP 108.340 3.000
AMX OAP CAP CBP 109.470 3.000
AMX CAP OAP HO1 109.470 3.000
AMX CAP CBP CDP 111.000 3.000
AMX CAP CBP CEP 111.000 3.000
AMX CAP CBP CCP 111.000 3.000
AMX CDP CBP CEP 111.000 3.000
AMX CDP CBP CCP 111.000 3.000
AMX CEP CBP CCP 111.000 3.000
AMX CBP CDP H133 109.470 3.000
AMX CBP CDP H132 109.470 3.000
AMX CBP CDP H131 109.470 3.000
AMX H133 CDP H132 109.470 3.000
AMX H133 CDP H131 109.470 3.000
AMX H132 CDP H131 109.470 3.000
AMX CBP CEP H143 109.470 3.000
AMX CBP CEP H142 109.470 3.000
AMX CBP CEP H141 109.470 3.000
AMX H143 CEP H142 109.470 3.000
AMX H143 CEP H141 109.470 3.000
AMX H142 CEP H141 109.470 3.000
AMX CBP CCP H121 109.470 3.000
AMX CBP CCP H122 109.470 3.000
AMX CBP CCP O6A 109.500 3.000
AMX H121 CCP H122 107.900 3.000
AMX H121 CCP O6A 109.470 3.000
AMX H122 CCP O6A 109.470 3.000
AMX CCP O6A P2A 120.500 3.000
AMX O6A P2A O4A 108.200 3.000
AMX O6A P2A O5A 108.200 3.000
AMX O6A P2A O3A 102.600 3.000
AMX O4A P2A O5A 119.900 3.000
AMX O4A P2A O3A 108.200 3.000
AMX O5A P2A O3A 108.200 3.000
AMX P2A O3A P1A 120.500 3.000
AMX O3A P1A O1A 108.200 3.000
AMX O3A P1A O2A 108.200 3.000
AMX O3A P1A O5B 102.600 3.000
AMX O1A P1A O2A 119.900 3.000
AMX O1A P1A O5B 108.200 3.000
AMX O2A P1A O5B 108.200 3.000
AMX P1A O5B C5B 120.500 3.000
AMX O5B C5B H51A 109.470 3.000
AMX O5B C5B H52A 109.470 3.000
AMX O5B C5B C4B 109.470 3.000
AMX H51A C5B H52A 107.900 3.000
AMX H51A C5B C4B 109.470 3.000
AMX H52A C5B C4B 109.470 3.000
AMX C5B C4B H4B 108.340 3.000
AMX C5B C4B C3B 111.000 3.000
AMX C5B C4B O4B 109.470 3.000
AMX H4B C4B C3B 108.340 3.000
AMX H4B C4B O4B 109.470 3.000
AMX C3B C4B O4B 109.470 3.000
AMX C4B C3B H3B 108.340 3.000
AMX C4B C3B O3B 109.470 3.000
AMX C4B C3B C2B 111.000 3.000
AMX H3B C3B O3B 109.470 3.000
AMX H3B C3B C2B 108.340 3.000
AMX O3B C3B C2B 109.470 3.000
AMX C3B O3B P3B 120.500 3.000
AMX O3B P3B O9A 108.200 3.000
AMX O3B P3B O8A 108.200 3.000
AMX O3B P3B O7A 108.200 3.000
AMX O9A P3B O8A 119.900 3.000
AMX O9A P3B O7A 119.900 3.000
AMX O8A P3B O7A 119.900 3.000
AMX C3B C2B H2B 108.340 3.000
AMX C3B C2B O2B 109.470 3.000
AMX C3B C2B C1B 111.000 3.000
AMX H2B C2B O2B 109.470 3.000
AMX H2B C2B C1B 108.340 3.000
AMX O2B C2B C1B 109.470 3.000
AMX C2B O2B HO2A 109.470 3.000
AMX C4B O4B C1B 111.800 3.000
AMX O4B C1B H1B 109.470 3.000
AMX O4B C1B N9A 109.470 3.000
AMX O4B C1B C2B 109.470 3.000
AMX H1B C1B N9A 109.470 3.000
AMX H1B C1B C2B 108.340 3.000
AMX N9A C1B C2B 109.470 3.000
AMX C1B N9A C4A 126.000 3.000
AMX C1B N9A C8A 126.000 3.000
AMX C4A N9A C8A 108.000 3.000
AMX N9A C4A N3A 132.000 3.000
AMX N9A C4A C5A 108.000 3.000
AMX N3A C4A C5A 120.000 3.000
AMX C4A N3A C2A 120.000 3.000
AMX N3A C2A H2A 120.000 3.000
AMX N3A C2A N1A 120.000 3.000
AMX H2A C2A N1A 120.000 3.000
AMX N9A C8A H8A 126.000 3.000
AMX N9A C8A N7A 108.000 3.000
AMX H8A C8A N7A 126.000 3.000
AMX C8A N7A C5A 108.000 3.000
AMX N7A C5A C6A 132.000 3.000
AMX N7A C5A C4A 108.000 3.000
AMX C6A C5A C4A 120.000 3.000
AMX C5A C6A N1A 120.000 3.000
AMX C5A C6A N6A 120.000 3.000
AMX N1A C6A N6A 120.000 3.000
AMX C6A N1A C2A 120.000 3.000
AMX C6A N6A H62A 120.000 3.000
AMX C6A N6A H61A 120.000 3.000
AMX H62A N6A H61A 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
AMX CONST_1 O2 C2 N2 HN21 0.000 0.000 0
AMX var_1 O2 C2 C1 C2P -0.046 20.000 3
AMX var_2 C2 C1 C2P C3P -179.998 20.000 3
AMX var_3 C1 C2P C3P N4P 180.000 20.000 3
AMX var_4 C2P C3P N4P C5P -179.980 20.000 3
AMX CONST_2 C3P N4P C5P C6P 180.000 0.000 0
AMX var_5 N4P C5P C6P C7P 179.986 20.000 3
AMX var_6 C5P C6P C7P N8P 179.948 20.000 3
AMX var_7 C6P C7P N8P C9P 179.983 20.000 3
AMX CONST_3 C7P N8P C9P CAP 180.000 0.000 0
AMX var_8 N8P C9P CAP CBP 70.819 20.000 3
AMX var_9 C9P CAP OAP HO1 -59.998 20.000 1
AMX var_10 C9P CAP CBP CCP 54.141 20.000 1
AMX var_11 CAP CBP CDP H131 66.938 20.000 1
AMX var_12 CAP CBP CEP H141 -56.215 20.000 1
AMX var_13 CAP CBP CCP O6A -180.000 20.000 1
AMX var_14 CBP CCP O6A P2A -179.992 20.000 1
AMX var_15 CCP O6A P2A O3A -179.989 20.000 1
AMX var_16 O6A P2A O3A P1A -179.998 20.000 1
AMX var_17 P2A O3A P1A O5B -179.975 20.000 1
AMX var_18 O3A P1A O5B C5B -179.987 20.000 1
AMX var_19 P1A O5B C5B C4B 179.964 20.000 1
AMX var_20 O5B C5B C4B O4B 61.661 20.000 3
AMX var_21 C5B C4B C3B C2B -120.000 20.000 3
AMX var_22 C4B C3B O3B P3B -123.701 20.000 1
AMX var_23 C3B O3B P3B O7A 59.899 20.000 1
AMX var_24 C4B C3B C2B O2B -150.000 20.000 3
AMX var_25 C3B C2B O2B HO2A 174.158 20.000 1
AMX var_26 C5B C4B O4B C1B 150.000 20.000 1
AMX var_27 C4B O4B C1B N9A -150.000 20.000 1
AMX var_28 O4B C1B C2B C3B 30.000 20.000 3
AMX var_29 O4B C1B N9A C8A 28.572 20.000 1
AMX CONST_4 C1B N9A C4A N3A 0.000 0.000 0
AMX CONST_5 N9A C4A C5A N7A 0.000 0.000 0
AMX CONST_6 N9A C4A N3A C2A 180.000 0.000 0
AMX CONST_7 C4A N3A C2A N1A 0.000 0.000 0
AMX CONST_8 C1B N9A C8A N7A 180.000 0.000 0
AMX CONST_9 N9A C8A N7A C5A 0.000 0.000 0
AMX CONST_10 C8A N7A C5A C6A 180.000 0.000 0
AMX CONST_11 N7A C5A C6A N6A 0.000 0.000 0
AMX CONST_12 C5A C6A N1A C2A 0.000 0.000 0
AMX CONST_13 C6A N1A C2A N3A 0.000 0.000 0
AMX CONST_14 C5A C6A N6A H61A 179.981 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
AMX chir_01 C1B N9A C2B O4B negativ
AMX chir_02 C2B C1B O2B C3B positiv
AMX chir_03 C3B C2B O3B C4B positiv
AMX chir_04 C4B C3B O4B C5B positiv
AMX chir_05 CBP CCP CDP CEP negativ
AMX chir_06 CAP CBP OAP C9P negativ
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
AMX plan-1 N1A 0.020
AMX plan-1 C2A 0.020
AMX plan-1 C6A 0.020
AMX plan-1 N3A 0.020
AMX plan-1 H2A 0.020
AMX plan-1 C4A 0.020
AMX plan-1 C5A 0.020
AMX plan-1 N9A 0.020
AMX plan-1 N7A 0.020
AMX plan-1 C8A 0.020
AMX plan-1 N6A 0.020
AMX plan-1 H8A 0.020
AMX plan-1 C1B 0.020
AMX plan-1 H62A 0.020
AMX plan-1 H61A 0.020
AMX plan-2 N6A 0.020
AMX plan-2 C6A 0.020
AMX plan-2 H61A 0.020
AMX plan-2 H62A 0.020
AMX plan-3 C9P 0.020
AMX plan-3 CAP 0.020
AMX plan-3 O9P 0.020
AMX plan-3 N8P 0.020
AMX plan-3 HN8 0.020
AMX plan-4 N8P 0.020
AMX plan-4 C9P 0.020
AMX plan-4 C7P 0.020
AMX plan-4 HN8 0.020
AMX plan-5 C5P 0.020
AMX plan-5 C6P 0.020
AMX plan-5 O5P 0.020
AMX plan-5 N4P 0.020
AMX plan-5 HN4 0.020
AMX plan-6 N4P 0.020
AMX plan-6 C5P 0.020
AMX plan-6 C3P 0.020
AMX plan-6 HN4 0.020
AMX plan-7 C2 0.020
AMX plan-7 C1 0.020
AMX plan-7 O2 0.020
AMX plan-7 N2 0.020
AMX plan-7 HN22 0.020
AMX plan-7 HN21 0.020
AMX plan-8 N2 0.020
AMX plan-8 C2 0.020
AMX plan-8 HN21 0.020
AMX plan-8 HN22 0.020
# ------------------------------------------------------
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