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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
CMC CMC 'CARBOXYMETHYL COENZYME *A ' non-polymer 85 52 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMC
#
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
CMC O22 O OC -0.500 0.000 0.000 0.000
CMC C2 C C 0.000 -0.970 -0.623 0.486
CMC O21 O OC -0.500 -0.944 -1.872 0.548
CMC C1 C CH2 0.000 -2.171 0.132 0.997
CMC H11 H H 0.000 -2.609 0.713 0.183
CMC H12 H H 0.000 -1.861 0.807 1.798
CMC S1P S S2 0.000 -3.397 -1.043 1.634
CMC C2P C CH2 0.000 -4.692 0.112 2.165
CMC H21 H H 0.000 -5.036 0.692 1.307
CMC H22 H H 0.000 -4.288 0.788 2.922
CMC C3P C CH2 0.000 -5.865 -0.675 2.755
CMC H31 H H 0.000 -5.519 -1.255 3.613
CMC H32 H H 0.000 -6.267 -1.351 1.997
CMC N4P N NH1 0.000 -6.911 0.257 3.184
CMC HN4 H H 0.000 -6.781 1.251 3.065
CMC C5P C C 0.000 -8.046 -0.212 3.736
CMC O5P O O 0.000 -8.203 -1.407 3.879
CMC C6P C CH2 0.000 -9.122 0.746 4.177
CMC H61 H H 0.000 -9.466 1.326 3.318
CMC H62 H H 0.000 -8.718 1.422 4.934
CMC C7P C CH2 0.000 -10.295 -0.040 4.767
CMC H71 H H 0.000 -9.949 -0.620 5.625
CMC H72 H H 0.000 -10.697 -0.716 4.010
CMC N8P N NH1 0.000 -11.341 0.892 5.196
CMC HN8 H H 0.000 -11.211 1.886 5.077
CMC C9P C C 0.000 -12.476 0.422 5.749
CMC O9P O O 0.000 -12.662 -0.772 5.831
CMC CAP C CH1 0.000 -13.516 1.382 6.266
CMC H10 H H 0.000 -13.034 2.133 6.908
CMC OAP O OH1 0.000 -14.493 0.665 7.023
CMC HO1 H H 0.000 -14.917 0.005 6.457
CMC CBP C CT 0.000 -14.196 2.081 5.087
CMC CDP C CH3 0.000 -13.179 2.967 4.363
CMC H133 H H 0.000 -13.672 3.542 3.623
CMC H132 H H 0.000 -12.713 3.615 5.061
CMC H131 H H 0.000 -12.443 2.358 3.903
CMC CEP C CH3 0.000 -15.349 2.946 5.602
CMC H143 H H 0.000 -14.965 3.715 6.223
CMC H142 H H 0.000 -15.861 3.379 4.782
CMC H141 H H 0.000 -16.020 2.346 6.160
CMC CCP C CH2 0.000 -14.739 1.032 4.116
CMC H121 H H 0.000 -15.464 0.400 4.633
CMC H122 H H 0.000 -13.916 0.415 3.750
CMC O6A O O2 0.000 -15.374 1.685 3.015
CMC P2A P P 0.000 -15.920 0.527 2.039
CMC O4A O OP -0.500 -16.886 -0.325 2.775
CMC O5A O OP -0.500 -14.783 -0.304 1.574
CMC O3A O O2 0.000 -16.650 1.194 0.771
CMC P1A P P 0.000 -17.169 -0.014 -0.158
CMC O1A O OP -0.500 -16.012 -0.837 -0.589
CMC O2A O OP -0.500 -18.116 -0.857 0.612
CMC O5B O O2 0.000 -17.914 0.584 -1.453
CMC C5B C CH2 0.000 -18.348 -0.531 -2.233
CMC H51A H H 0.000 -19.031 -1.144 -1.641
CMC H52A H H 0.000 -17.483 -1.129 -2.524
CMC C4B C CH1 0.000 -19.068 -0.029 -3.486
CMC H4B H H 0.000 -19.933 0.585 -3.199
CMC C3B C CH1 0.000 -19.534 -1.225 -4.338
CMC H3B H H 0.000 -19.203 -2.171 -3.887
CMC O3B O O2 0.000 -20.954 -1.216 -4.492
CMC P3B P P 0.000 -21.491 -2.635 -3.954
CMC O9A O OP -0.666 -20.870 -3.749 -4.767
CMC O8A O OP -0.666 -22.997 -2.689 -4.090
CMC O7A O OP -0.666 -21.110 -2.799 -2.499
CMC C2B C CH1 0.000 -18.838 -1.005 -5.707
CMC H2B H H 0.000 -17.914 -1.598 -5.776
CMC O2B O OH1 0.000 -19.724 -1.315 -6.784
CMC HO2A H H 0.000 -19.304 -1.084 -7.623
CMC O4B O O2 0.000 -18.164 0.746 -4.291
CMC C1B C CH1 0.000 -18.520 0.510 -5.670
CMC H1B H H 0.000 -19.407 1.098 -5.946
CMC N9A N NR5 0.000 -17.395 0.826 -6.554
CMC C4A C CR56 0.000 -17.480 1.245 -7.857
CMC N3A N NRD6 0.000 -18.478 1.503 -8.697
CMC C2A C CR16 0.000 -18.232 1.910 -9.925
CMC H2A H H 0.000 -19.067 2.106 -10.586
CMC C8A C CR15 0.000 -16.072 0.752 -6.233
CMC H8A H H 0.000 -15.682 0.446 -5.270
CMC N7A N NRD5 0.000 -15.347 1.104 -7.256
CMC C5A C CR56 0.000 -16.156 1.425 -8.294
CMC C6A C CR6 0.000 -15.946 1.861 -9.612
CMC N1A N NRD6 0.000 -17.006 2.088 -10.381
CMC N6A N NH2 0.000 -14.664 2.050 -10.099
CMC H62A H H 0.000 -13.857 1.876 -9.508
CMC H61A H H 0.000 -14.515 2.366 -11.053
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
CMC O22 n/a C2 START
CMC C2 O22 C1 .
CMC O21 C2 . .
CMC C1 C2 S1P .
CMC H11 C1 . .
CMC H12 C1 . .
CMC S1P C1 C2P .
CMC C2P S1P C3P .
CMC H21 C2P . .
CMC H22 C2P . .
CMC C3P C2P N4P .
CMC H31 C3P . .
CMC H32 C3P . .
CMC N4P C3P C5P .
CMC HN4 N4P . .
CMC C5P N4P C6P .
CMC O5P C5P . .
CMC C6P C5P C7P .
CMC H61 C6P . .
CMC H62 C6P . .
CMC C7P C6P N8P .
CMC H71 C7P . .
CMC H72 C7P . .
CMC N8P C7P C9P .
CMC HN8 N8P . .
CMC C9P N8P CAP .
CMC O9P C9P . .
CMC CAP C9P CBP .
CMC H10 CAP . .
CMC OAP CAP HO1 .
CMC HO1 OAP . .
CMC CBP CAP CCP .
CMC CDP CBP H131 .
CMC H133 CDP . .
CMC H132 CDP . .
CMC H131 CDP . .
CMC CEP CBP H141 .
CMC H143 CEP . .
CMC H142 CEP . .
CMC H141 CEP . .
CMC CCP CBP O6A .
CMC H121 CCP . .
CMC H122 CCP . .
CMC O6A CCP P2A .
CMC P2A O6A O3A .
CMC O4A P2A . .
CMC O5A P2A . .
CMC O3A P2A P1A .
CMC P1A O3A O5B .
CMC O1A P1A . .
CMC O2A P1A . .
CMC O5B P1A C5B .
CMC C5B O5B C4B .
CMC H51A C5B . .
CMC H52A C5B . .
CMC C4B C5B O4B .
CMC H4B C4B . .
CMC C3B C4B C2B .
CMC H3B C3B . .
CMC O3B C3B P3B .
CMC P3B O3B O7A .
CMC O9A P3B . .
CMC O8A P3B . .
CMC O7A P3B . .
CMC C2B C3B O2B .
CMC H2B C2B . .
CMC O2B C2B HO2A .
CMC HO2A O2B . .
CMC O4B C4B C1B .
CMC C1B O4B N9A .
CMC H1B C1B . .
CMC N9A C1B C8A .
CMC C4A N9A N3A .
CMC N3A C4A C2A .
CMC C2A N3A H2A .
CMC H2A C2A . .
CMC C8A N9A N7A .
CMC H8A C8A . .
CMC N7A C8A C5A .
CMC C5A N7A C6A .
CMC C6A C5A N6A .
CMC N1A C6A . .
CMC N6A C6A H61A .
CMC H62A N6A . .
CMC H61A N6A . END
CMC N1A C2A . ADD
CMC C4A C5A . ADD
CMC 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
CMC N1A C2A single 1.337 0.020
CMC N1A C6A double 1.350 0.020
CMC C2A N3A double 1.337 0.020
CMC H2A C2A single 1.083 0.020
CMC N3A C4A single 1.355 0.020
CMC C4A C5A double 1.490 0.020
CMC C4A N9A single 1.337 0.020
CMC C6A C5A single 1.490 0.020
CMC C5A N7A single 1.350 0.020
CMC N6A C6A single 1.355 0.020
CMC H61A N6A single 1.010 0.020
CMC H62A N6A single 1.010 0.020
CMC N7A C8A double 1.350 0.020
CMC C8A N9A single 1.337 0.020
CMC H8A C8A single 1.083 0.020
CMC N9A C1B single 1.485 0.020
CMC C1B C2B single 1.524 0.020
CMC C1B O4B single 1.426 0.020
CMC H1B C1B single 1.099 0.020
CMC O2B C2B single 1.432 0.020
CMC C2B C3B single 1.524 0.020
CMC H2B C2B single 1.099 0.020
CMC HO2A O2B single 0.967 0.020
CMC O3B C3B single 1.426 0.020
CMC C3B C4B single 1.524 0.020
CMC H3B C3B single 1.099 0.020
CMC P3B O3B single 1.610 0.020
CMC O7A P3B deloc 1.510 0.020
CMC O8A P3B deloc 1.510 0.020
CMC O9A P3B deloc 1.510 0.020
CMC O4B C4B single 1.426 0.020
CMC C4B C5B single 1.524 0.020
CMC H4B C4B single 1.099 0.020
CMC C5B O5B single 1.426 0.020
CMC H51A C5B single 1.092 0.020
CMC H52A C5B single 1.092 0.020
CMC O5B P1A single 1.610 0.020
CMC O1A P1A deloc 1.510 0.020
CMC O2A P1A deloc 1.510 0.020
CMC P1A O3A single 1.610 0.020
CMC O3A P2A single 1.610 0.020
CMC O4A P2A deloc 1.510 0.020
CMC O5A P2A deloc 1.510 0.020
CMC P2A O6A single 1.610 0.020
CMC O6A CCP single 1.426 0.020
CMC CCP CBP single 1.524 0.020
CMC CDP CBP single 1.524 0.020
CMC CEP CBP single 1.524 0.020
CMC CBP CAP single 1.524 0.020
CMC H121 CCP single 1.092 0.020
CMC H122 CCP single 1.092 0.020
CMC H131 CDP single 1.059 0.020
CMC H132 CDP single 1.059 0.020
CMC H133 CDP single 1.059 0.020
CMC H141 CEP single 1.059 0.020
CMC H142 CEP single 1.059 0.020
CMC H143 CEP single 1.059 0.020
CMC OAP CAP single 1.432 0.020
CMC CAP C9P single 1.500 0.020
CMC H10 CAP single 1.099 0.020
CMC HO1 OAP single 0.967 0.020
CMC O9P C9P double 1.220 0.020
CMC C9P N8P single 1.330 0.020
CMC N8P C7P single 1.450 0.020
CMC HN8 N8P single 1.010 0.020
CMC C7P C6P single 1.524 0.020
CMC H71 C7P single 1.092 0.020
CMC H72 C7P single 1.092 0.020
CMC C6P C5P single 1.510 0.020
CMC H61 C6P single 1.092 0.020
CMC H62 C6P single 1.092 0.020
CMC O5P C5P double 1.220 0.020
CMC C5P N4P single 1.330 0.020
CMC N4P C3P single 1.450 0.020
CMC HN4 N4P single 1.010 0.020
CMC C3P C2P single 1.524 0.020
CMC H31 C3P single 1.092 0.020
CMC H32 C3P single 1.092 0.020
CMC C2P S1P single 1.762 0.020
CMC H21 C2P single 1.092 0.020
CMC H22 C2P single 1.092 0.020
CMC S1P C1 single 1.762 0.020
CMC C1 C2 single 1.510 0.020
CMC H11 C1 single 1.092 0.020
CMC H12 C1 single 1.092 0.020
CMC O21 C2 deloc 1.250 0.020
CMC 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
CMC O22 C2 O21 123.000 3.000
CMC O22 C2 C1 118.500 3.000
CMC O21 C2 C1 118.500 3.000
CMC C2 C1 H11 109.470 3.000
CMC C2 C1 H12 109.470 3.000
CMC C2 C1 S1P 109.500 3.000
CMC H11 C1 H12 107.900 3.000
CMC H11 C1 S1P 109.500 3.000
CMC H12 C1 S1P 109.500 3.000
CMC C1 S1P C2P 99.983 3.000
CMC S1P C2P H21 109.500 3.000
CMC S1P C2P H22 109.500 3.000
CMC S1P C2P C3P 109.500 3.000
CMC H21 C2P H22 107.900 3.000
CMC H21 C2P C3P 109.470 3.000
CMC H22 C2P C3P 109.470 3.000
CMC C2P C3P H31 109.470 3.000
CMC C2P C3P H32 109.470 3.000
CMC C2P C3P N4P 112.000 3.000
CMC H31 C3P H32 107.900 3.000
CMC H31 C3P N4P 109.470 3.000
CMC H32 C3P N4P 109.470 3.000
CMC C3P N4P HN4 118.500 3.000
CMC C3P N4P C5P 121.500 3.000
CMC HN4 N4P C5P 120.000 3.000
CMC N4P C5P O5P 123.000 3.000
CMC N4P C5P C6P 116.500 3.000
CMC O5P C5P C6P 120.500 3.000
CMC C5P C6P H61 109.470 3.000
CMC C5P C6P H62 109.470 3.000
CMC C5P C6P C7P 109.470 3.000
CMC H61 C6P H62 107.900 3.000
CMC H61 C6P C7P 109.470 3.000
CMC H62 C6P C7P 109.470 3.000
CMC C6P C7P H71 109.470 3.000
CMC C6P C7P H72 109.470 3.000
CMC C6P C7P N8P 112.000 3.000
CMC H71 C7P H72 107.900 3.000
CMC H71 C7P N8P 109.470 3.000
CMC H72 C7P N8P 109.470 3.000
CMC C7P N8P HN8 118.500 3.000
CMC C7P N8P C9P 121.500 3.000
CMC HN8 N8P C9P 120.000 3.000
CMC N8P C9P O9P 123.000 3.000
CMC N8P C9P CAP 116.500 3.000
CMC O9P C9P CAP 120.500 3.000
CMC C9P CAP H10 108.810 3.000
CMC C9P CAP OAP 109.470 3.000
CMC C9P CAP CBP 109.470 3.000
CMC H10 CAP OAP 109.470 3.000
CMC H10 CAP CBP 108.340 3.000
CMC OAP CAP CBP 109.470 3.000
CMC CAP OAP HO1 109.470 3.000
CMC CAP CBP CDP 111.000 3.000
CMC CAP CBP CEP 111.000 3.000
CMC CAP CBP CCP 111.000 3.000
CMC CDP CBP CEP 111.000 3.000
CMC CDP CBP CCP 111.000 3.000
CMC CEP CBP CCP 111.000 3.000
CMC CBP CDP H133 109.470 3.000
CMC CBP CDP H132 109.470 3.000
CMC CBP CDP H131 109.470 3.000
CMC H133 CDP H132 109.470 3.000
CMC H133 CDP H131 109.470 3.000
CMC H132 CDP H131 109.470 3.000
CMC CBP CEP H143 109.470 3.000
CMC CBP CEP H142 109.470 3.000
CMC CBP CEP H141 109.470 3.000
CMC H143 CEP H142 109.470 3.000
CMC H143 CEP H141 109.470 3.000
CMC H142 CEP H141 109.470 3.000
CMC CBP CCP H121 109.470 3.000
CMC CBP CCP H122 109.470 3.000
CMC CBP CCP O6A 109.500 3.000
CMC H121 CCP H122 107.900 3.000
CMC H121 CCP O6A 109.470 3.000
CMC H122 CCP O6A 109.470 3.000
CMC CCP O6A P2A 120.500 3.000
CMC O6A P2A O4A 108.200 3.000
CMC O6A P2A O5A 108.200 3.000
CMC O6A P2A O3A 102.600 3.000
CMC O4A P2A O5A 119.900 3.000
CMC O4A P2A O3A 108.200 3.000
CMC O5A P2A O3A 108.200 3.000
CMC P2A O3A P1A 120.500 3.000
CMC O3A P1A O1A 108.200 3.000
CMC O3A P1A O2A 108.200 3.000
CMC O3A P1A O5B 102.600 3.000
CMC O1A P1A O2A 119.900 3.000
CMC O1A P1A O5B 108.200 3.000
CMC O2A P1A O5B 108.200 3.000
CMC P1A O5B C5B 120.500 3.000
CMC O5B C5B H51A 109.470 3.000
CMC O5B C5B H52A 109.470 3.000
CMC O5B C5B C4B 109.470 3.000
CMC H51A C5B H52A 107.900 3.000
CMC H51A C5B C4B 109.470 3.000
CMC H52A C5B C4B 109.470 3.000
CMC C5B C4B H4B 108.340 3.000
CMC C5B C4B C3B 111.000 3.000
CMC C5B C4B O4B 109.470 3.000
CMC H4B C4B C3B 108.340 3.000
CMC H4B C4B O4B 109.470 3.000
CMC C3B C4B O4B 109.470 3.000
CMC C4B C3B H3B 108.340 3.000
CMC C4B C3B O3B 109.470 3.000
CMC C4B C3B C2B 111.000 3.000
CMC H3B C3B O3B 109.470 3.000
CMC H3B C3B C2B 108.340 3.000
CMC O3B C3B C2B 109.470 3.000
CMC C3B O3B P3B 120.500 3.000
CMC O3B P3B O9A 108.200 3.000
CMC O3B P3B O8A 108.200 3.000
CMC O3B P3B O7A 108.200 3.000
CMC O9A P3B O8A 119.900 3.000
CMC O9A P3B O7A 119.900 3.000
CMC O8A P3B O7A 119.900 3.000
CMC C3B C2B H2B 108.340 3.000
CMC C3B C2B O2B 109.470 3.000
CMC C3B C2B C1B 111.000 3.000
CMC H2B C2B O2B 109.470 3.000
CMC H2B C2B C1B 108.340 3.000
CMC O2B C2B C1B 109.470 3.000
CMC C2B O2B HO2A 109.470 3.000
CMC C4B O4B C1B 111.800 3.000
CMC O4B C1B H1B 109.470 3.000
CMC O4B C1B N9A 109.470 3.000
CMC O4B C1B C2B 109.470 3.000
CMC H1B C1B N9A 109.470 3.000
CMC H1B C1B C2B 108.340 3.000
CMC N9A C1B C2B 109.470 3.000
CMC C1B N9A C4A 126.000 3.000
CMC C1B N9A C8A 126.000 3.000
CMC C4A N9A C8A 108.000 3.000
CMC N9A C4A N3A 132.000 3.000
CMC N9A C4A C5A 108.000 3.000
CMC N3A C4A C5A 120.000 3.000
CMC C4A N3A C2A 120.000 3.000
CMC N3A C2A H2A 120.000 3.000
CMC N3A C2A N1A 120.000 3.000
CMC H2A C2A N1A 120.000 3.000
CMC N9A C8A H8A 126.000 3.000
CMC N9A C8A N7A 108.000 3.000
CMC H8A C8A N7A 126.000 3.000
CMC C8A N7A C5A 108.000 3.000
CMC N7A C5A C6A 132.000 3.000
CMC N7A C5A C4A 108.000 3.000
CMC C6A C5A C4A 120.000 3.000
CMC C5A C6A N1A 120.000 3.000
CMC C5A C6A N6A 120.000 3.000
CMC N1A C6A N6A 120.000 3.000
CMC C6A N1A C2A 120.000 3.000
CMC C6A N6A H62A 120.000 3.000
CMC C6A N6A H61A 120.000 3.000
CMC 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
CMC var_1 O22 C2 C1 S1P 179.980 20.000 3
CMC var_2 C2 C1 S1P C2P -179.989 20.000 1
CMC var_3 C1 S1P C2P C3P -179.972 20.000 1
CMC var_4 S1P C2P C3P N4P -179.985 20.000 3
CMC var_5 C2P C3P N4P C5P 179.957 20.000 3
CMC CONST_1 C3P N4P C5P C6P 180.000 0.000 0
CMC var_6 N4P C5P C6P C7P -179.956 20.000 3
CMC var_7 C5P C6P C7P N8P 179.998 20.000 3
CMC var_8 C6P C7P N8P C9P 179.979 20.000 3
CMC CONST_2 C7P N8P C9P CAP 180.000 0.000 0
CMC var_9 N8P C9P CAP CBP 70.853 20.000 3
CMC var_10 C9P CAP OAP HO1 -60.036 20.000 1
CMC var_11 C9P CAP CBP CCP 54.088 20.000 1
CMC var_12 CAP CBP CDP H131 66.949 20.000 1
CMC var_13 CAP CBP CEP H141 -56.208 20.000 1
CMC var_14 CAP CBP CCP O6A -179.983 20.000 1
CMC var_15 CBP CCP O6A P2A -179.971 20.000 1
CMC var_16 CCP O6A P2A O3A -179.977 20.000 1
CMC var_17 O6A P2A O3A P1A -179.999 20.000 1
CMC var_18 P2A O3A P1A O5B 179.983 20.000 1
CMC var_19 O3A P1A O5B C5B 179.997 20.000 1
CMC var_20 P1A O5B C5B C4B -179.995 20.000 1
CMC var_21 O5B C5B C4B O4B 61.700 20.000 3
CMC var_22 C5B C4B C3B C2B -120.000 20.000 3
CMC var_23 C4B C3B O3B P3B -123.776 20.000 1
CMC var_24 C3B O3B P3B O7A 60.017 20.000 1
CMC var_25 C4B C3B C2B O2B -150.000 20.000 3
CMC var_26 C3B C2B O2B HO2A 174.139 20.000 1
CMC var_27 C5B C4B O4B C1B 150.000 20.000 1
CMC var_28 C4B O4B C1B N9A -150.000 20.000 1
CMC var_29 O4B C1B C2B C3B 30.000 20.000 3
CMC var_30 O4B C1B N9A C8A 28.540 20.000 1
CMC CONST_3 C1B N9A C4A N3A 0.000 0.000 0
CMC CONST_4 N9A C4A C5A N7A 0.000 0.000 0
CMC CONST_5 N9A C4A N3A C2A 180.000 0.000 0
CMC CONST_6 C4A N3A C2A N1A 0.000 0.000 0
CMC CONST_7 C1B N9A C8A N7A 180.000 0.000 0
CMC CONST_8 N9A C8A N7A C5A 0.000 0.000 0
CMC CONST_9 C8A N7A C5A C6A 180.000 0.000 0
CMC CONST_10 N7A C5A C6A N6A 0.000 0.000 0
CMC CONST_11 C5A C6A N1A C2A 0.000 0.000 0
CMC CONST_12 C6A N1A C2A N3A 0.000 0.000 0
CMC CONST_13 C5A C6A N6A H61A 179.977 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
CMC chir_01 C1B N9A C2B O4B negativ
CMC chir_02 C2B C1B O2B C3B positiv
CMC chir_03 C3B C2B O3B C4B positiv
CMC chir_04 C4B C3B O4B C5B positiv
CMC chir_05 CBP CCP CDP CEP negativ
CMC 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
CMC plan-1 N1A 0.020
CMC plan-1 C2A 0.020
CMC plan-1 C6A 0.020
CMC plan-1 N3A 0.020
CMC plan-1 H2A 0.020
CMC plan-1 C4A 0.020
CMC plan-1 C5A 0.020
CMC plan-1 N9A 0.020
CMC plan-1 N7A 0.020
CMC plan-1 C8A 0.020
CMC plan-1 N6A 0.020
CMC plan-1 H8A 0.020
CMC plan-1 C1B 0.020
CMC plan-1 H62A 0.020
CMC plan-1 H61A 0.020
CMC plan-2 N6A 0.020
CMC plan-2 C6A 0.020
CMC plan-2 H61A 0.020
CMC plan-2 H62A 0.020
CMC plan-3 C9P 0.020
CMC plan-3 CAP 0.020
CMC plan-3 O9P 0.020
CMC plan-3 N8P 0.020
CMC plan-3 HN8 0.020
CMC plan-4 N8P 0.020
CMC plan-4 C9P 0.020
CMC plan-4 C7P 0.020
CMC plan-4 HN8 0.020
CMC plan-5 C5P 0.020
CMC plan-5 C6P 0.020
CMC plan-5 O5P 0.020
CMC plan-5 N4P 0.020
CMC plan-5 HN4 0.020
CMC plan-6 N4P 0.020
CMC plan-6 C5P 0.020
CMC plan-6 C3P 0.020
CMC plan-6 HN4 0.020
CMC plan-7 C2 0.020
CMC plan-7 C1 0.020
CMC plan-7 O21 0.020
CMC plan-7 O22 0.020
# ------------------------------------------------------
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