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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
CMX CMX 'CARBOXYMETHYLDETHIA COENZYME *A ' non-polymer 84 51 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMX
#
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
CMX O22 O OC -0.500 0.000 0.000 0.000
CMX C2 C C 0.000 -1.008 0.572 0.471
CMX O21 O OC -0.500 -1.121 1.815 0.382
CMX C1 C CH2 0.000 -2.087 -0.237 1.145
CMX H11 H H 0.000 -1.662 -0.770 1.998
CMX H12 H H 0.000 -2.498 -0.958 0.435
CMX C2P C CH2 0.000 -3.198 0.698 1.627
CMX H21 H H 0.000 -3.621 1.231 0.772
CMX H22 H H 0.000 -2.785 1.419 2.335
CMX C3P C CH2 0.000 -4.293 -0.122 2.311
CMX H31 H H 0.000 -3.868 -0.655 3.164
CMX H32 H H 0.000 -4.704 -0.843 1.601
CMX N4P N NH1 0.000 -5.357 0.772 2.773
CMX HN4 H H 0.000 -5.285 1.767 2.614
CMX C5P C C 0.000 -6.432 0.267 3.409
CMX O5P O O 0.000 -6.520 -0.927 3.599
CMX C6P C CH2 0.000 -7.527 1.187 3.884
CMX H61 H H 0.000 -7.949 1.720 3.029
CMX H62 H H 0.000 -7.113 1.908 4.592
CMX C7P C CH2 0.000 -8.622 0.368 4.568
CMX H71 H H 0.000 -8.197 -0.165 5.421
CMX H72 H H 0.000 -9.033 -0.353 3.858
CMX N8P N NH1 0.000 -9.686 1.262 5.030
CMX HN8 H H 0.000 -9.614 2.257 4.872
CMX C9P C C 0.000 -10.762 0.757 5.666
CMX O9P O O 0.000 -10.882 -0.442 5.797
CMX CAP C CH1 0.000 -11.816 1.684 6.215
CMX H10 H H 0.000 -11.335 2.478 6.802
CMX OAP O OH1 0.000 -12.709 0.947 7.051
CMX HO1 H H 0.000 -13.132 0.248 6.534
CMX CBP C CT 0.000 -12.599 2.308 5.057
CMX CDP C CH3 0.000 -11.672 3.215 4.245
CMX H133 H H 0.000 -12.237 3.740 3.519
CMX H132 H H 0.000 -11.199 3.908 4.892
CMX H131 H H 0.000 -10.936 2.627 3.761
CMX CEP C CH3 0.000 -13.762 3.132 5.613
CMX H143 H H 0.000 -13.382 3.940 6.184
CMX H142 H H 0.000 -14.343 3.509 4.812
CMX H141 H H 0.000 -14.367 2.519 6.229
CMX CCP C CH2 0.000 -13.145 1.199 4.155
CMX H121 H H 0.000 -13.806 0.551 4.736
CMX H122 H H 0.000 -12.315 0.610 3.760
CMX O6A O O2 0.000 -13.876 1.781 3.075
CMX P2A P P 0.000 -14.420 0.565 2.171
CMX O4A O OP -0.500 -15.298 -0.306 2.990
CMX O5A O OP -0.500 -13.272 -0.226 1.665
CMX O3A O O2 0.000 -15.257 1.151 0.928
CMX P1A P P 0.000 -15.768 -0.113 0.073
CMX O1A O OP -0.500 -14.599 -0.893 -0.402
CMX O2A O OP -0.500 -16.624 -0.973 0.925
CMX O5B O O2 0.000 -16.617 0.403 -1.193
CMX C5B C CH2 0.000 -17.040 -0.758 -1.910
CMX H51A H H 0.000 -17.654 -1.383 -1.257
CMX H52A H H 0.000 -16.164 -1.324 -2.233
CMX C4B C CH1 0.000 -17.857 -0.336 -3.132
CMX H4B H H 0.000 -18.734 0.244 -2.812
CMX C3B C CH1 0.000 -18.312 -1.582 -3.915
CMX H3B H H 0.000 -17.907 -2.494 -3.454
CMX O3B O O2 0.000 -19.738 -1.646 -3.982
CMX P3B P P 0.000 -20.169 -3.070 -3.368
CMX O9A O OP -0.666 -19.542 -4.181 -4.181
CMX O8A O OP -0.666 -21.675 -3.202 -3.410
CMX O7A O OP -0.666 -19.695 -3.165 -1.934
CMX C2B C CH1 0.000 -17.711 -1.377 -5.330
CMX H2B H H 0.000 -16.765 -1.926 -5.437
CMX O2B O OH1 0.000 -18.642 -1.767 -6.340
CMX HO2A H H 0.000 -18.285 -1.546 -7.210
CMX O4B O O2 0.000 -17.043 0.454 -4.014
CMX C1B C CH1 0.000 -17.467 0.152 -5.361
CMX H1B H H 0.000 -18.397 0.686 -5.602
CMX N9A N NR5 0.000 -16.415 0.491 -6.321
CMX C4A C CR56 0.000 -16.598 0.860 -7.630
CMX N3A N NRD6 0.000 -17.655 1.039 -8.415
CMX C2A C CR16 0.000 -17.503 1.415 -9.668
CMX H2A H H 0.000 -18.385 1.548 -10.283
CMX C8A C CR15 0.000 -15.073 0.493 -6.080
CMX H8A H H 0.000 -14.612 0.240 -5.133
CMX N7A N NRD5 0.000 -14.428 0.843 -7.154
CMX C5A C CR56 0.000 -15.313 1.088 -8.152
CMX C6A C CR6 0.000 -15.203 1.487 -9.494
CMX N1A N NRD6 0.000 -16.317 1.636 -10.203
CMX N6A N NH2 0.000 -13.963 1.721 -10.064
CMX H62A H H 0.000 -13.114 1.607 -9.518
CMX H61A H H 0.000 -13.888 2.010 -11.034
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
CMX O22 n/a C2 START
CMX C2 O22 C1 .
CMX O21 C2 . .
CMX C1 C2 C2P .
CMX H11 C1 . .
CMX H12 C1 . .
CMX C2P C1 C3P .
CMX H21 C2P . .
CMX H22 C2P . .
CMX C3P C2P N4P .
CMX H31 C3P . .
CMX H32 C3P . .
CMX N4P C3P C5P .
CMX HN4 N4P . .
CMX C5P N4P C6P .
CMX O5P C5P . .
CMX C6P C5P C7P .
CMX H61 C6P . .
CMX H62 C6P . .
CMX C7P C6P N8P .
CMX H71 C7P . .
CMX H72 C7P . .
CMX N8P C7P C9P .
CMX HN8 N8P . .
CMX C9P N8P CAP .
CMX O9P C9P . .
CMX CAP C9P CBP .
CMX H10 CAP . .
CMX OAP CAP HO1 .
CMX HO1 OAP . .
CMX CBP CAP CCP .
CMX CDP CBP H131 .
CMX H133 CDP . .
CMX H132 CDP . .
CMX H131 CDP . .
CMX CEP CBP H141 .
CMX H143 CEP . .
CMX H142 CEP . .
CMX H141 CEP . .
CMX CCP CBP O6A .
CMX H121 CCP . .
CMX H122 CCP . .
CMX O6A CCP P2A .
CMX P2A O6A O3A .
CMX O4A P2A . .
CMX O5A P2A . .
CMX O3A P2A P1A .
CMX P1A O3A O5B .
CMX O1A P1A . .
CMX O2A P1A . .
CMX O5B P1A C5B .
CMX C5B O5B C4B .
CMX H51A C5B . .
CMX H52A C5B . .
CMX C4B C5B O4B .
CMX H4B C4B . .
CMX C3B C4B C2B .
CMX H3B C3B . .
CMX O3B C3B P3B .
CMX P3B O3B O7A .
CMX O9A P3B . .
CMX O8A P3B . .
CMX O7A P3B . .
CMX C2B C3B O2B .
CMX H2B C2B . .
CMX O2B C2B HO2A .
CMX HO2A O2B . .
CMX O4B C4B C1B .
CMX C1B O4B N9A .
CMX H1B C1B . .
CMX N9A C1B C8A .
CMX C4A N9A N3A .
CMX N3A C4A C2A .
CMX C2A N3A H2A .
CMX H2A C2A . .
CMX C8A N9A N7A .
CMX H8A C8A . .
CMX N7A C8A C5A .
CMX C5A N7A C6A .
CMX C6A C5A N6A .
CMX N1A C6A . .
CMX N6A C6A H61A .
CMX H62A N6A . .
CMX H61A N6A . END
CMX N1A C2A . ADD
CMX C4A C5A . ADD
CMX 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
CMX N1A C2A single 1.337 0.020
CMX N1A C6A double 1.350 0.020
CMX C2A N3A double 1.337 0.020
CMX H2A C2A single 1.083 0.020
CMX N3A C4A single 1.355 0.020
CMX C4A C5A double 1.490 0.020
CMX C4A N9A single 1.337 0.020
CMX C6A C5A single 1.490 0.020
CMX C5A N7A single 1.350 0.020
CMX N6A C6A single 1.355 0.020
CMX H61A N6A single 1.010 0.020
CMX H62A N6A single 1.010 0.020
CMX N7A C8A double 1.350 0.020
CMX C8A N9A single 1.337 0.020
CMX H8A C8A single 1.083 0.020
CMX N9A C1B single 1.485 0.020
CMX C1B C2B single 1.524 0.020
CMX C1B O4B single 1.426 0.020
CMX H1B C1B single 1.099 0.020
CMX O2B C2B single 1.432 0.020
CMX C2B C3B single 1.524 0.020
CMX H2B C2B single 1.099 0.020
CMX HO2A O2B single 0.967 0.020
CMX O3B C3B single 1.426 0.020
CMX C3B C4B single 1.524 0.020
CMX H3B C3B single 1.099 0.020
CMX P3B O3B single 1.610 0.020
CMX O7A P3B deloc 1.510 0.020
CMX O8A P3B deloc 1.510 0.020
CMX O9A P3B deloc 1.510 0.020
CMX O4B C4B single 1.426 0.020
CMX C4B C5B single 1.524 0.020
CMX H4B C4B single 1.099 0.020
CMX C5B O5B single 1.426 0.020
CMX H51A C5B single 1.092 0.020
CMX H52A C5B single 1.092 0.020
CMX O5B P1A single 1.610 0.020
CMX O1A P1A deloc 1.510 0.020
CMX O2A P1A deloc 1.510 0.020
CMX P1A O3A single 1.610 0.020
CMX O3A P2A single 1.610 0.020
CMX O4A P2A deloc 1.510 0.020
CMX O5A P2A deloc 1.510 0.020
CMX P2A O6A single 1.610 0.020
CMX O6A CCP single 1.426 0.020
CMX CCP CBP single 1.524 0.020
CMX CDP CBP single 1.524 0.020
CMX CEP CBP single 1.524 0.020
CMX CBP CAP single 1.524 0.020
CMX H121 CCP single 1.092 0.020
CMX H122 CCP single 1.092 0.020
CMX H131 CDP single 1.059 0.020
CMX H132 CDP single 1.059 0.020
CMX H133 CDP single 1.059 0.020
CMX H141 CEP single 1.059 0.020
CMX H142 CEP single 1.059 0.020
CMX H143 CEP single 1.059 0.020
CMX OAP CAP single 1.432 0.020
CMX CAP C9P single 1.500 0.020
CMX H10 CAP single 1.099 0.020
CMX HO1 OAP single 0.967 0.020
CMX O9P C9P double 1.220 0.020
CMX C9P N8P single 1.330 0.020
CMX N8P C7P single 1.450 0.020
CMX HN8 N8P single 1.010 0.020
CMX C7P C6P single 1.524 0.020
CMX H71 C7P single 1.092 0.020
CMX H72 C7P single 1.092 0.020
CMX C6P C5P single 1.510 0.020
CMX H61 C6P single 1.092 0.020
CMX H62 C6P single 1.092 0.020
CMX O5P C5P double 1.220 0.020
CMX C5P N4P single 1.330 0.020
CMX N4P C3P single 1.450 0.020
CMX HN4 N4P single 1.010 0.020
CMX C3P C2P single 1.524 0.020
CMX H31 C3P single 1.092 0.020
CMX H32 C3P single 1.092 0.020
CMX C2P C1 single 1.524 0.020
CMX H21 C2P single 1.092 0.020
CMX H22 C2P single 1.092 0.020
CMX C1 C2 single 1.510 0.020
CMX H11 C1 single 1.092 0.020
CMX H12 C1 single 1.092 0.020
CMX O21 C2 deloc 1.250 0.020
CMX C2 O22 deloc 1.250 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
CMX O22 C2 O21 123.000 3.000
CMX O22 C2 C1 118.500 3.000
CMX O21 C2 C1 118.500 3.000
CMX C2 C1 H11 109.470 3.000
CMX C2 C1 H12 109.470 3.000
CMX C2 C1 C2P 109.470 3.000
CMX H11 C1 H12 107.900 3.000
CMX H11 C1 C2P 109.470 3.000
CMX H12 C1 C2P 109.470 3.000
CMX C1 C2P H21 109.470 3.000
CMX C1 C2P H22 109.470 3.000
CMX C1 C2P C3P 111.000 3.000
CMX H21 C2P H22 107.900 3.000
CMX H21 C2P C3P 109.470 3.000
CMX H22 C2P C3P 109.470 3.000
CMX C2P C3P H31 109.470 3.000
CMX C2P C3P H32 109.470 3.000
CMX C2P C3P N4P 112.000 3.000
CMX H31 C3P H32 107.900 3.000
CMX H31 C3P N4P 109.470 3.000
CMX H32 C3P N4P 109.470 3.000
CMX C3P N4P HN4 118.500 3.000
CMX C3P N4P C5P 121.500 3.000
CMX HN4 N4P C5P 120.000 3.000
CMX N4P C5P O5P 123.000 3.000
CMX N4P C5P C6P 116.500 3.000
CMX O5P C5P C6P 120.500 3.000
CMX C5P C6P H61 109.470 3.000
CMX C5P C6P H62 109.470 3.000
CMX C5P C6P C7P 109.470 3.000
CMX H61 C6P H62 107.900 3.000
CMX H61 C6P C7P 109.470 3.000
CMX H62 C6P C7P 109.470 3.000
CMX C6P C7P H71 109.470 3.000
CMX C6P C7P H72 109.470 3.000
CMX C6P C7P N8P 112.000 3.000
CMX H71 C7P H72 107.900 3.000
CMX H71 C7P N8P 109.470 3.000
CMX H72 C7P N8P 109.470 3.000
CMX C7P N8P HN8 118.500 3.000
CMX C7P N8P C9P 121.500 3.000
CMX HN8 N8P C9P 120.000 3.000
CMX N8P C9P O9P 123.000 3.000
CMX N8P C9P CAP 116.500 3.000
CMX O9P C9P CAP 120.500 3.000
CMX C9P CAP H10 108.810 3.000
CMX C9P CAP OAP 109.470 3.000
CMX C9P CAP CBP 109.470 3.000
CMX H10 CAP OAP 109.470 3.000
CMX H10 CAP CBP 108.340 3.000
CMX OAP CAP CBP 109.470 3.000
CMX CAP OAP HO1 109.470 3.000
CMX CAP CBP CDP 111.000 3.000
CMX CAP CBP CEP 111.000 3.000
CMX CAP CBP CCP 111.000 3.000
CMX CDP CBP CEP 111.000 3.000
CMX CDP CBP CCP 111.000 3.000
CMX CEP CBP CCP 111.000 3.000
CMX CBP CDP H133 109.470 3.000
CMX CBP CDP H132 109.470 3.000
CMX CBP CDP H131 109.470 3.000
CMX H133 CDP H132 109.470 3.000
CMX H133 CDP H131 109.470 3.000
CMX H132 CDP H131 109.470 3.000
CMX CBP CEP H143 109.470 3.000
CMX CBP CEP H142 109.470 3.000
CMX CBP CEP H141 109.470 3.000
CMX H143 CEP H142 109.470 3.000
CMX H143 CEP H141 109.470 3.000
CMX H142 CEP H141 109.470 3.000
CMX CBP CCP H121 109.470 3.000
CMX CBP CCP H122 109.470 3.000
CMX CBP CCP O6A 109.500 3.000
CMX H121 CCP H122 107.900 3.000
CMX H121 CCP O6A 109.470 3.000
CMX H122 CCP O6A 109.470 3.000
CMX CCP O6A P2A 120.500 3.000
CMX O6A P2A O4A 108.200 3.000
CMX O6A P2A O5A 108.200 3.000
CMX O6A P2A O3A 102.600 3.000
CMX O4A P2A O5A 119.900 3.000
CMX O4A P2A O3A 108.200 3.000
CMX O5A P2A O3A 108.200 3.000
CMX P2A O3A P1A 120.500 3.000
CMX O3A P1A O1A 108.200 3.000
CMX O3A P1A O2A 108.200 3.000
CMX O3A P1A O5B 102.600 3.000
CMX O1A P1A O2A 119.900 3.000
CMX O1A P1A O5B 108.200 3.000
CMX O2A P1A O5B 108.200 3.000
CMX P1A O5B C5B 120.500 3.000
CMX O5B C5B H51A 109.470 3.000
CMX O5B C5B H52A 109.470 3.000
CMX O5B C5B C4B 109.470 3.000
CMX H51A C5B H52A 107.900 3.000
CMX H51A C5B C4B 109.470 3.000
CMX H52A C5B C4B 109.470 3.000
CMX C5B C4B H4B 108.340 3.000
CMX C5B C4B C3B 111.000 3.000
CMX C5B C4B O4B 109.470 3.000
CMX H4B C4B C3B 108.340 3.000
CMX H4B C4B O4B 109.470 3.000
CMX C3B C4B O4B 109.470 3.000
CMX C4B C3B H3B 108.340 3.000
CMX C4B C3B O3B 109.470 3.000
CMX C4B C3B C2B 111.000 3.000
CMX H3B C3B O3B 109.470 3.000
CMX H3B C3B C2B 108.340 3.000
CMX O3B C3B C2B 109.470 3.000
CMX C3B O3B P3B 120.500 3.000
CMX O3B P3B O9A 108.200 3.000
CMX O3B P3B O8A 108.200 3.000
CMX O3B P3B O7A 108.200 3.000
CMX O9A P3B O8A 119.900 3.000
CMX O9A P3B O7A 119.900 3.000
CMX O8A P3B O7A 119.900 3.000
CMX C3B C2B H2B 108.340 3.000
CMX C3B C2B O2B 109.470 3.000
CMX C3B C2B C1B 111.000 3.000
CMX H2B C2B O2B 109.470 3.000
CMX H2B C2B C1B 108.340 3.000
CMX O2B C2B C1B 109.470 3.000
CMX C2B O2B HO2A 109.470 3.000
CMX C4B O4B C1B 111.800 3.000
CMX O4B C1B H1B 109.470 3.000
CMX O4B C1B N9A 109.470 3.000
CMX O4B C1B C2B 109.470 3.000
CMX H1B C1B N9A 109.470 3.000
CMX H1B C1B C2B 108.340 3.000
CMX N9A C1B C2B 109.470 3.000
CMX C1B N9A C4A 126.000 3.000
CMX C1B N9A C8A 126.000 3.000
CMX C4A N9A C8A 108.000 3.000
CMX N9A C4A N3A 132.000 3.000
CMX N9A C4A C5A 108.000 3.000
CMX N3A C4A C5A 120.000 3.000
CMX C4A N3A C2A 120.000 3.000
CMX N3A C2A H2A 120.000 3.000
CMX N3A C2A N1A 120.000 3.000
CMX H2A C2A N1A 120.000 3.000
CMX N9A C8A H8A 126.000 3.000
CMX N9A C8A N7A 108.000 3.000
CMX H8A C8A N7A 126.000 3.000
CMX C8A N7A C5A 108.000 3.000
CMX N7A C5A C6A 132.000 3.000
CMX N7A C5A C4A 108.000 3.000
CMX C6A C5A C4A 120.000 3.000
CMX C5A C6A N1A 120.000 3.000
CMX C5A C6A N6A 120.000 3.000
CMX N1A C6A N6A 120.000 3.000
CMX C6A N1A C2A 120.000 3.000
CMX C6A N6A H62A 120.000 3.000
CMX C6A N6A H61A 120.000 3.000
CMX 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
CMX var_1 O22 C2 C1 C2P -179.977 20.000 3
CMX var_2 C2 C1 C2P C3P -179.993 20.000 3
CMX var_3 C1 C2P C3P N4P 179.992 20.000 3
CMX var_4 C2P C3P N4P C5P -179.972 20.000 3
CMX CONST_1 C3P N4P C5P C6P 180.000 0.000 0
CMX var_5 N4P C5P C6P C7P 179.967 20.000 3
CMX var_6 C5P C6P C7P N8P 179.971 20.000 3
CMX var_7 C6P C7P N8P C9P 179.982 20.000 3
CMX CONST_2 C7P N8P C9P CAP 180.000 0.000 0
CMX var_8 N8P C9P CAP CBP 70.897 20.000 3
CMX var_9 C9P CAP OAP HO1 -59.993 20.000 1
CMX var_10 C9P CAP CBP CCP 54.063 20.000 1
CMX var_11 CAP CBP CDP H131 66.966 20.000 1
CMX var_12 CAP CBP CEP H141 -56.145 20.000 1
CMX var_13 CAP CBP CCP O6A -179.974 20.000 1
CMX var_14 CBP CCP O6A P2A -179.969 20.000 1
CMX var_15 CCP O6A P2A O3A -179.978 20.000 1
CMX var_16 O6A P2A O3A P1A 179.992 20.000 1
CMX var_17 P2A O3A P1A O5B 179.980 20.000 1
CMX var_18 O3A P1A O5B C5B 179.984 20.000 1
CMX var_19 P1A O5B C5B C4B -179.998 20.000 1
CMX var_20 O5B C5B C4B O4B 61.666 20.000 3
CMX var_21 C5B C4B C3B C2B -120.000 20.000 3
CMX var_22 C4B C3B O3B P3B -123.808 20.000 1
CMX var_23 C3B O3B P3B O7A 60.027 20.000 1
CMX var_24 C4B C3B C2B O2B -150.000 20.000 3
CMX var_25 C3B C2B O2B HO2A 174.180 20.000 1
CMX var_26 C5B C4B O4B C1B 150.000 20.000 1
CMX var_27 C4B O4B C1B N9A -150.000 20.000 1
CMX var_28 O4B C1B C2B C3B 30.000 20.000 3
CMX var_29 O4B C1B N9A C8A 28.621 20.000 1
CMX CONST_3 C1B N9A C4A N3A 0.000 0.000 0
CMX CONST_4 N9A C4A C5A N7A 0.000 0.000 0
CMX CONST_5 N9A C4A N3A C2A 180.000 0.000 0
CMX CONST_6 C4A N3A C2A N1A 0.000 0.000 0
CMX CONST_7 C1B N9A C8A N7A 180.000 0.000 0
CMX CONST_8 N9A C8A N7A C5A 0.000 0.000 0
CMX CONST_9 C8A N7A C5A C6A 180.000 0.000 0
CMX CONST_10 N7A C5A C6A N6A 0.000 0.000 0
CMX CONST_11 C5A C6A N1A C2A 0.000 0.000 0
CMX CONST_12 C6A N1A C2A N3A 0.000 0.000 0
CMX CONST_13 C5A C6A N6A H61A 179.984 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
CMX chir_01 C1B N9A C2B O4B negativ
CMX chir_02 C2B C1B O2B C3B positiv
CMX chir_03 C3B C2B O3B C4B positiv
CMX chir_04 C4B C3B O4B C5B positiv
CMX chir_05 CBP CCP CDP CEP negativ
CMX 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
CMX plan-1 N1A 0.020
CMX plan-1 C2A 0.020
CMX plan-1 C6A 0.020
CMX plan-1 N3A 0.020
CMX plan-1 H2A 0.020
CMX plan-1 C4A 0.020
CMX plan-1 C5A 0.020
CMX plan-1 N9A 0.020
CMX plan-1 N7A 0.020
CMX plan-1 C8A 0.020
CMX plan-1 N6A 0.020
CMX plan-1 H8A 0.020
CMX plan-1 C1B 0.020
CMX plan-1 H62A 0.020
CMX plan-1 H61A 0.020
CMX plan-2 N6A 0.020
CMX plan-2 C6A 0.020
CMX plan-2 H61A 0.020
CMX plan-2 H62A 0.020
CMX plan-3 C9P 0.020
CMX plan-3 CAP 0.020
CMX plan-3 O9P 0.020
CMX plan-3 N8P 0.020
CMX plan-3 HN8 0.020
CMX plan-4 N8P 0.020
CMX plan-4 C9P 0.020
CMX plan-4 C7P 0.020
CMX plan-4 HN8 0.020
CMX plan-5 C5P 0.020
CMX plan-5 C6P 0.020
CMX plan-5 O5P 0.020
CMX plan-5 N4P 0.020
CMX plan-5 HN4 0.020
CMX plan-6 N4P 0.020
CMX plan-6 C5P 0.020
CMX plan-6 C3P 0.020
CMX plan-6 HN4 0.020
CMX plan-7 C2 0.020
CMX plan-7 C1 0.020
CMX plan-7 O21 0.020
CMX plan-7 O22 0.020
# ------------------------------------------------------
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