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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
CCQ CCQ 'L-CARNITINYL-COA INNER SALT ' non-polymer 104 58 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCQ
#
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
CCQ O9A O OP -0.666 0.000 0.000 0.000
CCQ P3D P P 0.000 -0.669 -0.797 -1.098
CCQ O7A O OP -0.666 -1.695 -1.728 -0.491
CCQ O8A O OP -0.666 0.372 -1.607 -1.839
CCQ O3D O O2 0.000 -1.397 0.209 -2.124
CCQ C3D C CH1 0.000 -2.442 0.856 -1.396
CCQ "H3'" H H 0.000 -2.476 0.485 -0.362
CCQ C2D C CH1 0.000 -2.243 2.395 -1.414
CCQ "H2'" H H 0.000 -2.551 2.841 -0.457
CCQ O2D O OH1 0.000 -0.888 2.730 -1.720
CCQ H4 H H 0.000 -0.808 3.688 -1.817
CCQ C1D C CH1 0.000 -3.193 2.832 -2.558
CCQ "H1'" H H 0.000 -2.712 2.688 -3.536
CCQ N9A N NR5 0.000 -3.606 4.227 -2.387
CCQ C8A C CR15 0.000 -4.703 4.667 -1.710
CCQ H8 H H 0.000 -5.419 4.029 -1.206
CCQ N7A N NRD5 0.000 -4.765 5.966 -1.757
CCQ C5X C CR56 0.000 -3.713 6.441 -2.467
CCQ C6A C CR6 0.000 -3.270 7.721 -2.840
CCQ N6A N NH2 0.000 -3.972 8.851 -2.462
CCQ HN62 H H 0.000 -3.647 9.775 -2.732
CCQ HN61 H H 0.000 -4.820 8.771 -1.909
CCQ N1A N NRD6 0.000 -2.158 7.821 -3.562
CCQ C2A C CR16 0.000 -1.481 6.748 -3.926
CCQ H2 H H 0.000 -0.580 6.875 -4.515
CCQ N3A N NRD6 0.000 -1.858 5.530 -3.602
CCQ C4A C CR56 0.000 -2.953 5.331 -2.876
CCQ O4D O O2 0.000 -4.324 1.946 -2.413
CCQ C4D C CH1 0.000 -3.802 0.646 -2.089
CCQ "H4'" H H 0.000 -3.666 0.058 -3.008
CCQ C5D C CH2 0.000 -4.761 -0.079 -1.143
CCQ "H5'1" H H 0.000 -4.969 0.556 -0.279
CCQ "H5'2" H H 0.000 -4.304 -1.012 -0.806
CCQ O5D O O2 0.000 -5.980 -0.366 -1.830
CCQ P1A P P 0.000 -6.938 -1.125 -0.781
CCQ O1A O OP -0.500 -6.233 -2.312 -0.239
CCQ O2A O OP -0.500 -7.285 -0.205 0.329
CCQ O3A O O2 0.000 -8.284 -1.597 -1.528
CCQ P2A P P 0.000 -8.998 -2.671 -0.565
CCQ O4A O OP -0.500 -7.971 -3.552 0.041
CCQ O5A O OP -0.500 -9.735 -1.960 0.508
CCQ O6A O O2 0.000 -10.029 -3.561 -1.424
CCQ CCP C CH2 0.000 -10.539 -4.566 -0.546
CCQ H121 H H 0.000 -11.046 -4.089 0.296
CCQ H122 H H 0.000 -9.714 -5.177 -0.174
CCQ CBP C CT 0.000 -11.530 -5.450 -1.304
CCQ CDP C CH3 0.000 -12.686 -4.593 -1.825
CCQ H133 H H 0.000 -13.101 -4.034 -1.026
CCQ H132 H H 0.000 -12.329 -3.930 -2.569
CCQ H131 H H 0.000 -13.433 -5.219 -2.241
CCQ CEP C CH3 0.000 -10.820 -6.118 -2.483
CCQ H143 H H 0.000 -10.061 -6.764 -2.121
CCQ H142 H H 0.000 -11.519 -6.679 -3.047
CCQ H141 H H 0.000 -10.384 -5.376 -3.101
CCQ CAP C CH1 0.000 -12.077 -6.527 -0.363
CCQ H10 H H 0.000 -12.862 -7.098 -0.878
CCQ OAP O OH1 0.000 -11.019 -7.408 0.018
CCQ H1 H H 0.000 -10.329 -6.905 0.470
CCQ C9P C C 0.000 -12.655 -5.873 0.866
CCQ O9P O O 0.000 -12.093 -5.987 1.934
CCQ N8P N NH1 0.000 -13.795 -5.161 0.777
CCQ HN8 H H 0.000 -14.282 -5.095 -0.105
CCQ C7P C CH2 0.000 -14.329 -4.483 1.961
CCQ H71 H H 0.000 -13.595 -3.763 2.329
CCQ H72 H H 0.000 -14.536 -5.220 2.740
CCQ C6P C CH2 0.000 -15.622 -3.752 1.591
CCQ H61 H H 0.000 -16.355 -4.473 1.222
CCQ H62 H H 0.000 -15.414 -3.016 0.812
CCQ C5P C C 0.000 -16.170 -3.055 2.809
CCQ O5P O O 0.000 -15.586 -3.133 3.868
CCQ N4P N NH1 0.000 -17.312 -2.343 2.721
CCQ HN4 H H 0.000 -17.799 -2.277 1.838
CCQ C3P C CH2 0.000 -17.846 -1.664 3.904
CCQ H31 H H 0.000 -17.112 -0.944 4.272
CCQ H32 H H 0.000 -18.053 -2.401 4.683
CCQ C2P C CH2 0.000 -19.138 -0.934 3.534
CCQ H11 H H 0.000 -19.870 -1.656 3.166
CCQ H12 H H 0.000 -18.929 -0.199 2.755
CCQ S1P S S2 0.000 -19.797 -0.096 4.996
CCQ C1 C C 0.000 -21.200 0.620 4.322
CCQ O1 O O 0.000 -21.459 0.456 3.149
CCQ C2 C CH2 0.000 -22.110 1.452 5.187
CCQ H21 H H 0.000 -21.551 2.297 5.596
CCQ H22 H H 0.000 -22.492 0.840 6.007
CCQ C3 C CH1 0.000 -23.279 1.970 4.347
CCQ H3 H H 0.000 -22.890 2.511 3.473
CCQ O3 O OH1 0.000 -24.076 0.867 3.908
CCQ HO3 H H 0.000 -24.418 0.391 4.677
CCQ C4 C CH2 0.000 -24.135 2.915 5.191
CCQ H41 H H 0.000 -23.502 3.695 5.619
CCQ H42 H H 0.000 -24.612 2.352 5.997
CCQ N5 N NT 1.000 -25.168 3.529 4.344
CCQ C5A C CH3 0.000 -24.527 4.241 3.231
CCQ H5A3 H H 0.000 -25.270 4.684 2.620
CCQ H5A2 H H 0.000 -23.890 4.996 3.614
CCQ H5A1 H H 0.000 -23.958 3.558 2.655
CCQ C5B C CH3 0.000 -25.956 4.477 5.143
CCQ H5B3 H H 0.000 -26.699 4.920 4.533
CCQ H5B2 H H 0.000 -26.418 3.964 5.946
CCQ H5B1 H H 0.000 -25.319 5.231 5.527
CCQ C5C C CH3 0.000 -26.051 2.483 3.812
CCQ H5C3 H H 0.000 -26.902 2.931 3.369
CCQ H5C2 H H 0.000 -25.530 1.919 3.083
CCQ H5C1 H H 0.000 -26.357 1.845 4.600
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
CCQ O9A n/a P3D START
CCQ P3D O9A O3D .
CCQ O7A P3D . .
CCQ O8A P3D . .
CCQ O3D P3D C3D .
CCQ C3D O3D C2D .
CCQ "H3'" C3D . .
CCQ C2D C3D C1D .
CCQ "H2'" C2D . .
CCQ O2D C2D H4 .
CCQ H4 O2D . .
CCQ C1D C2D O4D .
CCQ "H1'" C1D . .
CCQ N9A C1D C8A .
CCQ C8A N9A N7A .
CCQ H8 C8A . .
CCQ N7A C8A C5X .
CCQ C5X N7A C6A .
CCQ C6A C5X N1A .
CCQ N6A C6A HN61 .
CCQ HN62 N6A . .
CCQ HN61 N6A . .
CCQ N1A C6A C2A .
CCQ C2A N1A N3A .
CCQ H2 C2A . .
CCQ N3A C2A C4A .
CCQ C4A N3A . .
CCQ O4D C1D C4D .
CCQ C4D O4D C5D .
CCQ "H4'" C4D . .
CCQ C5D C4D O5D .
CCQ "H5'1" C5D . .
CCQ "H5'2" C5D . .
CCQ O5D C5D P1A .
CCQ P1A O5D O3A .
CCQ O1A P1A . .
CCQ O2A P1A . .
CCQ O3A P1A P2A .
CCQ P2A O3A O6A .
CCQ O4A P2A . .
CCQ O5A P2A . .
CCQ O6A P2A CCP .
CCQ CCP O6A CBP .
CCQ H121 CCP . .
CCQ H122 CCP . .
CCQ CBP CCP CAP .
CCQ CDP CBP H131 .
CCQ H133 CDP . .
CCQ H132 CDP . .
CCQ H131 CDP . .
CCQ CEP CBP H141 .
CCQ H143 CEP . .
CCQ H142 CEP . .
CCQ H141 CEP . .
CCQ CAP CBP C9P .
CCQ H10 CAP . .
CCQ OAP CAP H1 .
CCQ H1 OAP . .
CCQ C9P CAP N8P .
CCQ O9P C9P . .
CCQ N8P C9P C7P .
CCQ HN8 N8P . .
CCQ C7P N8P C6P .
CCQ H71 C7P . .
CCQ H72 C7P . .
CCQ C6P C7P C5P .
CCQ H61 C6P . .
CCQ H62 C6P . .
CCQ C5P C6P N4P .
CCQ O5P C5P . .
CCQ N4P C5P C3P .
CCQ HN4 N4P . .
CCQ C3P N4P C2P .
CCQ H31 C3P . .
CCQ H32 C3P . .
CCQ C2P C3P S1P .
CCQ H11 C2P . .
CCQ H12 C2P . .
CCQ S1P C2P C1 .
CCQ C1 S1P C2 .
CCQ O1 C1 . .
CCQ C2 C1 C3 .
CCQ H21 C2 . .
CCQ H22 C2 . .
CCQ C3 C2 C4 .
CCQ H3 C3 . .
CCQ O3 C3 HO3 .
CCQ HO3 O3 . .
CCQ C4 C3 N5 .
CCQ H41 C4 . .
CCQ H42 C4 . .
CCQ N5 C4 C5C .
CCQ C5A N5 H5A1 .
CCQ H5A3 C5A . .
CCQ H5A2 C5A . .
CCQ H5A1 C5A . .
CCQ C5B N5 H5B1 .
CCQ H5B3 C5B . .
CCQ H5B2 C5B . .
CCQ H5B1 C5B . .
CCQ C5C N5 H5C1 .
CCQ H5C3 C5C . .
CCQ H5C2 C5C . .
CCQ H5C1 C5C . END
CCQ C4D C3D . ADD
CCQ N9A C4A . ADD
CCQ C4A C5X . 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
CCQ O1 C1 double 1.220 0.020
CCQ C2 C1 single 1.510 0.020
CCQ C1 S1P single 1.665 0.020
CCQ C3 C2 single 1.524 0.020
CCQ H21 C2 single 1.092 0.020
CCQ H22 C2 single 1.092 0.020
CCQ C4 C3 single 1.524 0.020
CCQ O3 C3 single 1.432 0.020
CCQ H3 C3 single 1.099 0.020
CCQ N5 C4 single 1.469 0.020
CCQ H41 C4 single 1.092 0.020
CCQ H42 C4 single 1.092 0.020
CCQ C5C N5 single 1.469 0.020
CCQ C5B N5 single 1.469 0.020
CCQ C5A N5 single 1.469 0.020
CCQ H5C1 C5C single 1.059 0.020
CCQ H5C2 C5C single 1.059 0.020
CCQ H5C3 C5C single 1.059 0.020
CCQ H5B1 C5B single 1.059 0.020
CCQ H5B2 C5B single 1.059 0.020
CCQ H5B3 C5B single 1.059 0.020
CCQ H5A1 C5A single 1.059 0.020
CCQ H5A2 C5A single 1.059 0.020
CCQ H5A3 C5A single 1.059 0.020
CCQ HO3 O3 single 0.967 0.020
CCQ S1P C2P single 1.762 0.020
CCQ C2P C3P single 1.524 0.020
CCQ H11 C2P single 1.092 0.020
CCQ H12 C2P single 1.092 0.020
CCQ C3P N4P single 1.450 0.020
CCQ H31 C3P single 1.092 0.020
CCQ H32 C3P single 1.092 0.020
CCQ N4P C5P single 1.330 0.020
CCQ HN4 N4P single 1.010 0.020
CCQ O5P C5P double 1.220 0.020
CCQ C5P C6P single 1.510 0.020
CCQ C6P C7P single 1.524 0.020
CCQ H61 C6P single 1.092 0.020
CCQ H62 C6P single 1.092 0.020
CCQ C7P N8P single 1.450 0.020
CCQ H71 C7P single 1.092 0.020
CCQ H72 C7P single 1.092 0.020
CCQ N8P C9P single 1.330 0.020
CCQ HN8 N8P single 1.010 0.020
CCQ O9P C9P double 1.220 0.020
CCQ C9P CAP single 1.500 0.020
CCQ OAP CAP single 1.432 0.020
CCQ CAP CBP single 1.524 0.020
CCQ H10 CAP single 1.099 0.020
CCQ H1 OAP single 0.967 0.020
CCQ CDP CBP single 1.524 0.020
CCQ CEP CBP single 1.524 0.020
CCQ CBP CCP single 1.524 0.020
CCQ H131 CDP single 1.059 0.020
CCQ H132 CDP single 1.059 0.020
CCQ H133 CDP single 1.059 0.020
CCQ H141 CEP single 1.059 0.020
CCQ H142 CEP single 1.059 0.020
CCQ H143 CEP single 1.059 0.020
CCQ CCP O6A single 1.426 0.020
CCQ H121 CCP single 1.092 0.020
CCQ H122 CCP single 1.092 0.020
CCQ O6A P2A single 1.610 0.020
CCQ O4A P2A deloc 1.510 0.020
CCQ O5A P2A deloc 1.510 0.020
CCQ P2A O3A single 1.610 0.020
CCQ O3A P1A single 1.610 0.020
CCQ O1A P1A deloc 1.510 0.020
CCQ O2A P1A deloc 1.510 0.020
CCQ P1A O5D single 1.610 0.020
CCQ O5D C5D single 1.426 0.020
CCQ C5D C4D single 1.524 0.020
CCQ "H5'1" C5D single 1.092 0.020
CCQ "H5'2" C5D single 1.092 0.020
CCQ C4D C3D single 1.524 0.020
CCQ C4D O4D single 1.426 0.020
CCQ "H4'" C4D single 1.099 0.020
CCQ C3D O3D single 1.426 0.020
CCQ C2D C3D single 1.524 0.020
CCQ "H3'" C3D single 1.099 0.020
CCQ O3D P3D single 1.610 0.020
CCQ O7A P3D deloc 1.510 0.020
CCQ O8A P3D deloc 1.510 0.020
CCQ P3D O9A deloc 1.510 0.020
CCQ O2D C2D single 1.432 0.020
CCQ C1D C2D single 1.524 0.020
CCQ "H2'" C2D single 1.099 0.020
CCQ H4 O2D single 0.967 0.020
CCQ O4D C1D single 1.426 0.020
CCQ N9A C1D single 1.485 0.020
CCQ "H1'" C1D single 1.099 0.020
CCQ N9A C4A single 1.337 0.020
CCQ C8A N9A single 1.337 0.020
CCQ C4A C5X double 1.490 0.020
CCQ C4A N3A single 1.355 0.020
CCQ C5X N7A single 1.350 0.020
CCQ C6A C5X single 1.490 0.020
CCQ N7A C8A double 1.350 0.020
CCQ H8 C8A single 1.083 0.020
CCQ N6A C6A single 1.355 0.020
CCQ N1A C6A double 1.350 0.020
CCQ HN61 N6A single 1.010 0.020
CCQ HN62 N6A single 1.010 0.020
CCQ C2A N1A single 1.337 0.020
CCQ N3A C2A double 1.337 0.020
CCQ H2 C2A 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
CCQ O9A P3D O7A 119.900 3.000
CCQ O9A P3D O8A 119.900 3.000
CCQ O9A P3D O3D 108.200 3.000
CCQ O7A P3D O8A 119.900 3.000
CCQ O7A P3D O3D 108.200 3.000
CCQ O8A P3D O3D 108.200 3.000
CCQ P3D O3D C3D 120.500 3.000
CCQ O3D C3D "H3'" 109.470 3.000
CCQ O3D C3D C2D 109.470 3.000
CCQ O3D C3D C4D 109.470 3.000
CCQ "H3'" C3D C2D 108.340 3.000
CCQ "H3'" C3D C4D 108.340 3.000
CCQ C2D C3D C4D 111.000 3.000
CCQ C3D C2D "H2'" 108.340 3.000
CCQ C3D C2D O2D 109.470 3.000
CCQ C3D C2D C1D 111.000 3.000
CCQ "H2'" C2D O2D 109.470 3.000
CCQ "H2'" C2D C1D 108.340 3.000
CCQ O2D C2D C1D 109.470 3.000
CCQ C2D O2D H4 109.470 3.000
CCQ C2D C1D "H1'" 108.340 3.000
CCQ C2D C1D N9A 109.470 3.000
CCQ C2D C1D O4D 109.470 3.000
CCQ "H1'" C1D N9A 109.470 3.000
CCQ "H1'" C1D O4D 109.470 3.000
CCQ N9A C1D O4D 109.470 3.000
CCQ C1D N9A C8A 126.000 3.000
CCQ C1D N9A C4A 126.000 3.000
CCQ C8A N9A C4A 108.000 3.000
CCQ N9A C8A H8 126.000 3.000
CCQ N9A C8A N7A 108.000 3.000
CCQ H8 C8A N7A 126.000 3.000
CCQ C8A N7A C5X 108.000 3.000
CCQ N7A C5X C6A 132.000 3.000
CCQ N7A C5X C4A 108.000 3.000
CCQ C6A C5X C4A 120.000 3.000
CCQ C5X C6A N6A 120.000 3.000
CCQ C5X C6A N1A 120.000 3.000
CCQ N6A C6A N1A 120.000 3.000
CCQ C6A N6A HN62 120.000 3.000
CCQ C6A N6A HN61 120.000 3.000
CCQ HN62 N6A HN61 120.000 3.000
CCQ C6A N1A C2A 120.000 3.000
CCQ N1A C2A H2 120.000 3.000
CCQ N1A C2A N3A 120.000 3.000
CCQ H2 C2A N3A 120.000 3.000
CCQ C2A N3A C4A 120.000 3.000
CCQ N3A C4A N9A 132.000 3.000
CCQ N3A C4A C5X 120.000 3.000
CCQ N9A C4A C5X 108.000 3.000
CCQ C1D O4D C4D 111.800 3.000
CCQ O4D C4D "H4'" 109.470 3.000
CCQ O4D C4D C5D 109.470 3.000
CCQ O4D C4D C3D 109.470 3.000
CCQ "H4'" C4D C5D 108.340 3.000
CCQ "H4'" C4D C3D 108.340 3.000
CCQ C5D C4D C3D 111.000 3.000
CCQ C4D C5D "H5'1" 109.470 3.000
CCQ C4D C5D "H5'2" 109.470 3.000
CCQ C4D C5D O5D 109.470 3.000
CCQ "H5'1" C5D "H5'2" 107.900 3.000
CCQ "H5'1" C5D O5D 109.470 3.000
CCQ "H5'2" C5D O5D 109.470 3.000
CCQ C5D O5D P1A 120.500 3.000
CCQ O5D P1A O1A 108.200 3.000
CCQ O5D P1A O2A 108.200 3.000
CCQ O5D P1A O3A 102.600 3.000
CCQ O1A P1A O2A 119.900 3.000
CCQ O1A P1A O3A 108.200 3.000
CCQ O2A P1A O3A 108.200 3.000
CCQ P1A O3A P2A 120.500 3.000
CCQ O3A P2A O4A 108.200 3.000
CCQ O3A P2A O5A 108.200 3.000
CCQ O3A P2A O6A 102.600 3.000
CCQ O4A P2A O5A 119.900 3.000
CCQ O4A P2A O6A 108.200 3.000
CCQ O5A P2A O6A 108.200 3.000
CCQ P2A O6A CCP 120.500 3.000
CCQ O6A CCP H121 109.470 3.000
CCQ O6A CCP H122 109.470 3.000
CCQ O6A CCP CBP 109.500 3.000
CCQ H121 CCP H122 107.900 3.000
CCQ H121 CCP CBP 109.470 3.000
CCQ H122 CCP CBP 109.470 3.000
CCQ CCP CBP CDP 111.000 3.000
CCQ CCP CBP CEP 111.000 3.000
CCQ CCP CBP CAP 111.000 3.000
CCQ CDP CBP CEP 111.000 3.000
CCQ CDP CBP CAP 111.000 3.000
CCQ CEP CBP CAP 111.000 3.000
CCQ CBP CDP H133 109.470 3.000
CCQ CBP CDP H132 109.470 3.000
CCQ CBP CDP H131 109.470 3.000
CCQ H133 CDP H132 109.470 3.000
CCQ H133 CDP H131 109.470 3.000
CCQ H132 CDP H131 109.470 3.000
CCQ CBP CEP H143 109.470 3.000
CCQ CBP CEP H142 109.470 3.000
CCQ CBP CEP H141 109.470 3.000
CCQ H143 CEP H142 109.470 3.000
CCQ H143 CEP H141 109.470 3.000
CCQ H142 CEP H141 109.470 3.000
CCQ CBP CAP H10 108.340 3.000
CCQ CBP CAP OAP 109.470 3.000
CCQ CBP CAP C9P 109.470 3.000
CCQ H10 CAP OAP 109.470 3.000
CCQ H10 CAP C9P 108.810 3.000
CCQ OAP CAP C9P 109.470 3.000
CCQ CAP OAP H1 109.470 3.000
CCQ CAP C9P O9P 120.500 3.000
CCQ CAP C9P N8P 116.500 3.000
CCQ O9P C9P N8P 123.000 3.000
CCQ C9P N8P HN8 120.000 3.000
CCQ C9P N8P C7P 121.500 3.000
CCQ HN8 N8P C7P 118.500 3.000
CCQ N8P C7P H71 109.470 3.000
CCQ N8P C7P H72 109.470 3.000
CCQ N8P C7P C6P 112.000 3.000
CCQ H71 C7P H72 107.900 3.000
CCQ H71 C7P C6P 109.470 3.000
CCQ H72 C7P C6P 109.470 3.000
CCQ C7P C6P H61 109.470 3.000
CCQ C7P C6P H62 109.470 3.000
CCQ C7P C6P C5P 109.470 3.000
CCQ H61 C6P H62 107.900 3.000
CCQ H61 C6P C5P 109.470 3.000
CCQ H62 C6P C5P 109.470 3.000
CCQ C6P C5P O5P 120.500 3.000
CCQ C6P C5P N4P 116.500 3.000
CCQ O5P C5P N4P 123.000 3.000
CCQ C5P N4P HN4 120.000 3.000
CCQ C5P N4P C3P 121.500 3.000
CCQ HN4 N4P C3P 118.500 3.000
CCQ N4P C3P H31 109.470 3.000
CCQ N4P C3P H32 109.470 3.000
CCQ N4P C3P C2P 112.000 3.000
CCQ H31 C3P H32 107.900 3.000
CCQ H31 C3P C2P 109.470 3.000
CCQ H32 C3P C2P 109.470 3.000
CCQ C3P C2P H11 109.470 3.000
CCQ C3P C2P H12 109.470 3.000
CCQ C3P C2P S1P 109.500 3.000
CCQ H11 C2P H12 107.900 3.000
CCQ H11 C2P S1P 109.500 3.000
CCQ H12 C2P S1P 109.500 3.000
CCQ C2P S1P C1 100.025 3.000
CCQ S1P C1 O1 120.000 3.000
CCQ S1P C1 C2 120.000 3.000
CCQ O1 C1 C2 120.500 3.000
CCQ C1 C2 H21 109.470 3.000
CCQ C1 C2 H22 109.470 3.000
CCQ C1 C2 C3 109.470 3.000
CCQ H21 C2 H22 107.900 3.000
CCQ H21 C2 C3 109.470 3.000
CCQ H22 C2 C3 109.470 3.000
CCQ C2 C3 H3 108.340 3.000
CCQ C2 C3 O3 109.470 3.000
CCQ C2 C3 C4 109.470 3.000
CCQ H3 C3 O3 109.470 3.000
CCQ H3 C3 C4 108.340 3.000
CCQ O3 C3 C4 109.470 3.000
CCQ C3 O3 HO3 109.470 3.000
CCQ C3 C4 H41 109.470 3.000
CCQ C3 C4 H42 109.470 3.000
CCQ C3 C4 N5 109.500 3.000
CCQ H41 C4 H42 107.900 3.000
CCQ H41 C4 N5 109.470 3.000
CCQ H42 C4 N5 109.470 3.000
CCQ C4 N5 C5A 109.470 3.000
CCQ C4 N5 C5B 109.470 3.000
CCQ C4 N5 C5C 109.470 3.000
CCQ C5A N5 C5B 109.470 3.000
CCQ C5A N5 C5C 109.470 3.000
CCQ C5B N5 C5C 109.470 3.000
CCQ N5 C5A H5A3 109.470 3.000
CCQ N5 C5A H5A2 109.470 3.000
CCQ N5 C5A H5A1 109.470 3.000
CCQ H5A3 C5A H5A2 109.470 3.000
CCQ H5A3 C5A H5A1 109.470 3.000
CCQ H5A2 C5A H5A1 109.470 3.000
CCQ N5 C5B H5B3 109.470 3.000
CCQ N5 C5B H5B2 109.470 3.000
CCQ N5 C5B H5B1 109.470 3.000
CCQ H5B3 C5B H5B2 109.470 3.000
CCQ H5B3 C5B H5B1 109.470 3.000
CCQ H5B2 C5B H5B1 109.470 3.000
CCQ N5 C5C H5C3 109.470 3.000
CCQ N5 C5C H5C2 109.470 3.000
CCQ N5 C5C H5C1 109.470 3.000
CCQ H5C3 C5C H5C2 109.470 3.000
CCQ H5C3 C5C H5C1 109.470 3.000
CCQ H5C2 C5C H5C1 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
CCQ var_1 O9A P3D O3D C3D -65.003 20.000 1
CCQ var_2 P3D O3D C3D C2D 121.448 20.000 1
CCQ var_3 O3D C3D C2D C1D 90.000 20.000 3
CCQ var_4 C3D C2D O2D H4 174.127 20.000 1
CCQ var_5 C3D C2D C1D O4D 30.000 20.000 3
CCQ var_6 C2D C1D N9A C8A -90.568 20.000 1
CCQ CONST_1 C1D N9A C4A N3A 0.000 0.000 0
CCQ CONST_2 C1D N9A C8A N7A 180.000 0.000 0
CCQ CONST_3 N9A C8A N7A C5X 0.000 0.000 0
CCQ CONST_4 C8A N7A C5X C6A 180.000 0.000 0
CCQ CONST_5 N7A C5X C6A N1A 180.000 0.000 0
CCQ CONST_6 C5X C6A N6A HN61 -0.061 0.000 0
CCQ CONST_7 C5X C6A N1A C2A 0.000 0.000 0
CCQ CONST_8 C6A N1A C2A N3A 0.000 0.000 0
CCQ CONST_9 N1A C2A N3A C4A 0.000 0.000 0
CCQ CONST_10 C2A N3A C4A N9A 180.000 0.000 0
CCQ CONST_11 N3A C4A C5X N7A 180.000 0.000 0
CCQ var_7 C2D C1D O4D C4D -30.000 20.000 1
CCQ var_8 C1D O4D C4D C5D 150.000 20.000 1
CCQ var_9 O4D C4D C3D O3D -120.000 20.000 3
CCQ var_10 O4D C4D C5D O5D 66.733 20.000 3
CCQ var_11 C4D C5D O5D P1A 179.993 20.000 1
CCQ var_12 C5D O5D P1A O3A -174.974 20.000 1
CCQ var_13 O5D P1A O3A P2A 164.986 20.000 1
CCQ var_14 P1A O3A P2A O6A -160.043 20.000 1
CCQ var_15 O3A P2A O6A CCP 174.992 20.000 1
CCQ var_16 P2A O6A CCP CBP -179.985 20.000 1
CCQ var_17 O6A CCP CBP CAP -179.996 20.000 1
CCQ var_18 CCP CBP CDP H131 -172.777 20.000 1
CCQ var_19 CCP CBP CEP H141 -56.228 20.000 1
CCQ var_20 CCP CBP CAP C9P 54.347 20.000 1
CCQ var_21 CBP CAP OAP H1 60.008 20.000 1
CCQ var_22 CBP CAP C9P N8P 70.225 20.000 3
CCQ CONST_12 CAP C9P N8P C7P 180.000 0.000 0
CCQ var_23 C9P N8P C7P C6P -179.975 20.000 3
CCQ var_24 N8P C7P C6P C5P 179.998 20.000 3
CCQ var_25 C7P C6P C5P N4P -179.994 20.000 3
CCQ CONST_13 C6P C5P N4P C3P 180.000 0.000 0
CCQ var_26 C5P N4P C3P C2P 179.998 20.000 3
CCQ var_27 N4P C3P C2P S1P -179.997 20.000 3
CCQ var_28 C3P C2P S1P C1 179.984 20.000 1
CCQ var_29 C2P S1P C1 C2 179.999 20.000 1
CCQ var_30 S1P C1 C2 C3 -179.982 20.000 3
CCQ var_31 C1 C2 C3 C4 -174.996 20.000 3
CCQ var_32 C2 C3 O3 HO3 60.041 20.000 1
CCQ var_33 C2 C3 C4 N5 173.648 20.000 3
CCQ var_34 C3 C4 N5 C5C 62.205 20.000 1
CCQ var_35 C4 N5 C5A H5A1 59.986 20.000 1
CCQ var_36 C4 N5 C5B H5B1 59.970 20.000 1
CCQ var_37 C4 N5 C5C H5C1 48.536 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
CCQ chir_01 C3 C2 C4 O3 positiv
CCQ chir_02 N5 C4 C5C C5B negativ
CCQ chir_03 CAP C9P OAP CBP positiv
CCQ chir_04 CBP CAP CDP CEP positiv
CCQ chir_05 C4D C5D C3D O4D positiv
CCQ chir_06 C3D C4D O3D C2D negativ
CCQ chir_07 C2D C3D O2D C1D negativ
CCQ chir_08 C1D C2D O4D N9A 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
CCQ plan-1 C1 0.020
CCQ plan-1 O1 0.020
CCQ plan-1 C2 0.020
CCQ plan-1 S1P 0.020
CCQ plan-2 N4P 0.020
CCQ plan-2 C3P 0.020
CCQ plan-2 C5P 0.020
CCQ plan-2 HN4 0.020
CCQ plan-3 C5P 0.020
CCQ plan-3 N4P 0.020
CCQ plan-3 O5P 0.020
CCQ plan-3 C6P 0.020
CCQ plan-3 HN4 0.020
CCQ plan-4 N8P 0.020
CCQ plan-4 C7P 0.020
CCQ plan-4 C9P 0.020
CCQ plan-4 HN8 0.020
CCQ plan-5 C9P 0.020
CCQ plan-5 N8P 0.020
CCQ plan-5 O9P 0.020
CCQ plan-5 CAP 0.020
CCQ plan-5 HN8 0.020
CCQ plan-6 N9A 0.020
CCQ plan-6 C1D 0.020
CCQ plan-6 C4A 0.020
CCQ plan-6 C8A 0.020
CCQ plan-6 N7A 0.020
CCQ plan-6 C5X 0.020
CCQ plan-6 N3A 0.020
CCQ plan-6 C6A 0.020
CCQ plan-6 N1A 0.020
CCQ plan-6 C2A 0.020
CCQ plan-6 H8 0.020
CCQ plan-6 N6A 0.020
CCQ plan-6 H2 0.020
CCQ plan-6 HN62 0.020
CCQ plan-6 HN61 0.020
CCQ plan-7 N6A 0.020
CCQ plan-7 C6A 0.020
CCQ plan-7 HN61 0.020
CCQ plan-7 HN62 0.020
# ------------------------------------------------------
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