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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
CIC CIC 'CITRYL-THIOETHER-COENZYME *A ' non-polymer 97 59 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CIC
#
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
CIC O52 O OC -0.500 0.000 0.000 0.000
CIC C5 C C 0.000 -1.072 -0.422 -0.487
CIC O51 O OC -0.500 -1.309 -1.650 -0.508
CIC C4 C CH2 0.000 -2.080 0.549 -1.046
CIC H41 H H 0.000 -1.624 1.116 -1.861
CIC H42 H H 0.000 -2.398 1.236 -0.259
CIC C2 C CT 0.000 -3.291 -0.220 -1.574
CIC O2 O OH1 0.000 -2.874 -1.119 -2.604
CIC HO2 H H 0.000 -2.471 -0.617 -3.326
CIC C3 C C 0.000 -3.920 -1.001 -0.449
CIC O32 O OC -0.500 -4.357 -0.405 0.560
CIC O31 O OC -0.500 -4.003 -2.247 -0.524
CIC C1 C CH2 0.000 -4.314 0.764 -2.143
CIC H111 H H 0.000 -3.858 1.331 -2.957
CIC H123 H H 0.000 -4.632 1.452 -1.356
CIC C1P C CH2 0.000 -5.527 -0.006 -2.670
CIC H11 H H 0.000 -5.980 -0.572 -1.854
CIC H12 H H 0.000 -5.207 -0.694 -3.456
CIC S1P S S2 0.000 -6.739 1.163 -3.345
CIC C2P C CH2 0.000 -8.028 0.006 -3.880
CIC H21 H H 0.000 -8.387 -0.562 -3.019
CIC H22 H H 0.000 -7.614 -0.682 -4.620
CIC C3P C CH2 0.000 -9.189 0.786 -4.499
CIC H31 H H 0.000 -8.828 1.354 -5.359
CIC H32 H H 0.000 -9.602 1.473 -3.757
CIC N4P N NH1 0.000 -10.230 -0.149 -4.933
CIC HN4 H H 0.000 -10.105 -1.142 -4.799
CIC C5P C C 0.000 -11.356 0.316 -5.511
CIC O5P O O 0.000 -11.505 1.509 -5.673
CIC C6P C CH2 0.000 -12.426 -0.645 -5.956
CIC H61 H H 0.000 -12.786 -1.211 -5.094
CIC H62 H H 0.000 -12.012 -1.333 -6.695
CIC C7P C CH2 0.000 -13.587 0.134 -6.577
CIC H71 H H 0.000 -13.225 0.701 -7.437
CIC H72 H H 0.000 -13.999 0.823 -5.836
CIC N8P N NH1 0.000 -14.629 -0.800 -7.009
CIC HN8 H H 0.000 -14.504 -1.793 -6.874
CIC C9P C C 0.000 -15.753 -0.335 -7.588
CIC O9P O O 0.000 -15.934 0.859 -7.690
CIC CAP C CH1 0.000 -16.787 -1.299 -8.108
CIC H10 H H 0.000 -16.297 -2.060 -8.732
CIC OAP O OH1 0.000 -17.750 -0.590 -8.891
CIC HO1 H H 0.000 -18.181 0.079 -8.342
CIC CBP C CT 0.000 -17.489 -1.980 -6.930
CIC CDP C CH3 0.000 -16.486 -2.858 -6.179
CIC H133 H H 0.000 -16.994 -3.422 -5.439
CIC H132 H H 0.000 -16.011 -3.516 -6.859
CIC H131 H H 0.000 -15.757 -2.245 -5.715
CIC CEP C CH3 0.000 -18.634 -2.848 -7.453
CIC H143 H H 0.000 -18.243 -3.626 -8.056
CIC H142 H H 0.000 -19.161 -3.268 -6.635
CIC H141 H H 0.000 -19.295 -2.253 -8.029
CIC CCP C CH2 0.000 -18.045 -0.915 -5.984
CIC H121 H H 0.000 -18.759 -0.289 -6.522
CIC H122 H H 0.000 -17.226 -0.295 -5.613
CIC O6A O O2 0.000 -18.699 -1.550 -4.884
CIC P2A P P 0.000 -19.257 -0.376 -3.934
CIC O4A O OP -0.500 -20.209 0.466 -4.698
CIC O5A O OP -0.500 -18.125 0.457 -3.462
CIC O3A O O2 0.000 -20.012 -1.024 -2.667
CIC P1A P P 0.000 -20.540 0.200 -1.765
CIC O1A O OP -0.500 -21.473 1.033 -2.561
CIC O2A O OP -0.500 -19.389 1.025 -1.327
CIC O5B O O2 0.000 -21.309 -0.379 -0.474
CIC C5B C CH2 0.000 -21.752 0.748 0.282
CIC H51A H H 0.000 -22.422 1.356 -0.330
CIC H52A H H 0.000 -20.889 1.348 0.580
CIC C4B C CH1 0.000 -22.495 0.266 1.530
CIC H4B H H 0.000 -23.358 -0.349 1.237
CIC C3B C CH1 0.000 -22.971 1.475 2.357
CIC H3B H H 0.000 -22.630 2.413 1.897
CIC O3B O O2 0.000 -24.394 1.472 2.488
CIC P3B P P 0.000 -24.917 2.884 1.921
CIC O9A O OP -0.666 -24.307 4.009 2.728
CIC O8A O OP -0.666 -26.425 2.945 2.032
CIC O7A O OP -0.666 -24.511 3.027 0.470
CIC C2B C CH1 0.000 -22.298 1.274 3.741
CIC H2B H H 0.000 -21.375 1.865 3.817
CIC O2B O OH1 0.000 -23.201 1.600 4.798
CIC HO2A H H 0.000 -22.795 1.380 5.647
CIC O4B O O2 0.000 -21.607 -0.501 2.361
CIC C1B C CH1 0.000 -21.984 -0.243 3.730
CIC H1B H H 0.000 -22.876 -0.824 4.001
CIC N9A N NR5 0.000 -20.875 -0.550 4.637
CIC C4A C CR56 0.000 -20.982 -0.951 5.945
CIC N3A N NRD6 0.000 -21.994 -1.193 6.771
CIC C2A C CR16 0.000 -21.770 -1.584 8.009
CIC H2A H H 0.000 -22.617 -1.770 8.658
CIC C8A C CR15 0.000 -19.546 -0.484 4.337
CIC H8A H H 0.000 -19.139 -0.193 3.377
CIC N7A N NRD5 0.000 -18.840 -0.823 5.376
CIC C5A C CR56 0.000 -19.667 -1.128 6.405
CIC C6A C CR6 0.000 -19.479 -1.546 7.733
CIC N1A N NRD6 0.000 -20.553 -1.759 8.487
CIC N6A N NH2 0.000 -18.207 -1.731 8.244
CIC H62A H H 0.000 -17.390 -1.567 7.664
CIC H61A H H 0.000 -18.076 -2.034 9.204
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
CIC O52 n/a C5 START
CIC C5 O52 C4 .
CIC O51 C5 . .
CIC C4 C5 C2 .
CIC H41 C4 . .
CIC H42 C4 . .
CIC C2 C4 C1 .
CIC O2 C2 HO2 .
CIC HO2 O2 . .
CIC C3 C2 O31 .
CIC O32 C3 . .
CIC O31 C3 . .
CIC C1 C2 C1P .
CIC H111 C1 . .
CIC H123 C1 . .
CIC C1P C1 S1P .
CIC H11 C1P . .
CIC H12 C1P . .
CIC S1P C1P C2P .
CIC C2P S1P C3P .
CIC H21 C2P . .
CIC H22 C2P . .
CIC C3P C2P N4P .
CIC H31 C3P . .
CIC H32 C3P . .
CIC N4P C3P C5P .
CIC HN4 N4P . .
CIC C5P N4P C6P .
CIC O5P C5P . .
CIC C6P C5P C7P .
CIC H61 C6P . .
CIC H62 C6P . .
CIC C7P C6P N8P .
CIC H71 C7P . .
CIC H72 C7P . .
CIC N8P C7P C9P .
CIC HN8 N8P . .
CIC C9P N8P CAP .
CIC O9P C9P . .
CIC CAP C9P CBP .
CIC H10 CAP . .
CIC OAP CAP HO1 .
CIC HO1 OAP . .
CIC CBP CAP CCP .
CIC CDP CBP H131 .
CIC H133 CDP . .
CIC H132 CDP . .
CIC H131 CDP . .
CIC CEP CBP H141 .
CIC H143 CEP . .
CIC H142 CEP . .
CIC H141 CEP . .
CIC CCP CBP O6A .
CIC H121 CCP . .
CIC H122 CCP . .
CIC O6A CCP P2A .
CIC P2A O6A O3A .
CIC O4A P2A . .
CIC O5A P2A . .
CIC O3A P2A P1A .
CIC P1A O3A O5B .
CIC O1A P1A . .
CIC O2A P1A . .
CIC O5B P1A C5B .
CIC C5B O5B C4B .
CIC H51A C5B . .
CIC H52A C5B . .
CIC C4B C5B O4B .
CIC H4B C4B . .
CIC C3B C4B C2B .
CIC H3B C3B . .
CIC O3B C3B P3B .
CIC P3B O3B O7A .
CIC O9A P3B . .
CIC O8A P3B . .
CIC O7A P3B . .
CIC C2B C3B O2B .
CIC H2B C2B . .
CIC O2B C2B HO2A .
CIC HO2A O2B . .
CIC O4B C4B C1B .
CIC C1B O4B N9A .
CIC H1B C1B . .
CIC N9A C1B C8A .
CIC C4A N9A N3A .
CIC N3A C4A C2A .
CIC C2A N3A H2A .
CIC H2A C2A . .
CIC C8A N9A N7A .
CIC H8A C8A . .
CIC N7A C8A C5A .
CIC C5A N7A C6A .
CIC C6A C5A N6A .
CIC N1A C6A . .
CIC N6A C6A H61A .
CIC H62A N6A . .
CIC H61A N6A . END
CIC N1A C2A . ADD
CIC C4A C5A . ADD
CIC 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
CIC N1A C2A single 1.337 0.020
CIC N1A C6A double 1.350 0.020
CIC C2A N3A double 1.337 0.020
CIC H2A C2A single 1.083 0.020
CIC N3A C4A single 1.355 0.020
CIC C4A C5A double 1.490 0.020
CIC C4A N9A single 1.337 0.020
CIC C6A C5A single 1.490 0.020
CIC C5A N7A single 1.350 0.020
CIC N6A C6A single 1.355 0.020
CIC H61A N6A single 1.010 0.020
CIC H62A N6A single 1.010 0.020
CIC N7A C8A double 1.350 0.020
CIC C8A N9A single 1.337 0.020
CIC H8A C8A single 1.083 0.020
CIC N9A C1B single 1.485 0.020
CIC C1B C2B single 1.524 0.020
CIC C1B O4B single 1.426 0.020
CIC H1B C1B single 1.099 0.020
CIC O2B C2B single 1.432 0.020
CIC C2B C3B single 1.524 0.020
CIC H2B C2B single 1.099 0.020
CIC HO2A O2B single 0.967 0.020
CIC O3B C3B single 1.426 0.020
CIC C3B C4B single 1.524 0.020
CIC H3B C3B single 1.099 0.020
CIC P3B O3B single 1.610 0.020
CIC O7A P3B deloc 1.510 0.020
CIC O8A P3B deloc 1.510 0.020
CIC O9A P3B deloc 1.510 0.020
CIC O4B C4B single 1.426 0.020
CIC C4B C5B single 1.524 0.020
CIC H4B C4B single 1.099 0.020
CIC C5B O5B single 1.426 0.020
CIC H51A C5B single 1.092 0.020
CIC H52A C5B single 1.092 0.020
CIC O5B P1A single 1.610 0.020
CIC O1A P1A deloc 1.510 0.020
CIC O2A P1A deloc 1.510 0.020
CIC P1A O3A single 1.610 0.020
CIC O3A P2A single 1.610 0.020
CIC O4A P2A deloc 1.510 0.020
CIC O5A P2A deloc 1.510 0.020
CIC P2A O6A single 1.610 0.020
CIC O6A CCP single 1.426 0.020
CIC CCP CBP single 1.524 0.020
CIC CDP CBP single 1.524 0.020
CIC CEP CBP single 1.524 0.020
CIC CBP CAP single 1.524 0.020
CIC H121 CCP single 1.092 0.020
CIC H122 CCP single 1.092 0.020
CIC H131 CDP single 1.059 0.020
CIC H132 CDP single 1.059 0.020
CIC H133 CDP single 1.059 0.020
CIC H141 CEP single 1.059 0.020
CIC H142 CEP single 1.059 0.020
CIC H143 CEP single 1.059 0.020
CIC OAP CAP single 1.432 0.020
CIC CAP C9P single 1.500 0.020
CIC H10 CAP single 1.099 0.020
CIC HO1 OAP single 0.967 0.020
CIC O9P C9P double 1.220 0.020
CIC C9P N8P single 1.330 0.020
CIC N8P C7P single 1.450 0.020
CIC HN8 N8P single 1.010 0.020
CIC C7P C6P single 1.524 0.020
CIC H71 C7P single 1.092 0.020
CIC H72 C7P single 1.092 0.020
CIC C6P C5P single 1.510 0.020
CIC H61 C6P single 1.092 0.020
CIC H62 C6P single 1.092 0.020
CIC O5P C5P double 1.220 0.020
CIC C5P N4P single 1.330 0.020
CIC N4P C3P single 1.450 0.020
CIC HN4 N4P single 1.010 0.020
CIC C3P C2P single 1.524 0.020
CIC H31 C3P single 1.092 0.020
CIC H32 C3P single 1.092 0.020
CIC C2P S1P single 1.762 0.020
CIC H21 C2P single 1.092 0.020
CIC H22 C2P single 1.092 0.020
CIC S1P C1P single 1.762 0.020
CIC C1P C1 single 1.524 0.020
CIC H11 C1P single 1.092 0.020
CIC H12 C1P single 1.092 0.020
CIC C1 C2 single 1.524 0.020
CIC H111 C1 single 1.092 0.020
CIC H123 C1 single 1.092 0.020
CIC O2 C2 single 1.432 0.020
CIC C3 C2 single 1.507 0.020
CIC C2 C4 single 1.524 0.020
CIC HO2 O2 single 0.967 0.020
CIC O31 C3 deloc 1.250 0.020
CIC O32 C3 deloc 1.250 0.020
CIC C4 C5 single 1.510 0.020
CIC H41 C4 single 1.092 0.020
CIC H42 C4 single 1.092 0.020
CIC O51 C5 deloc 1.250 0.020
CIC C5 O52 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
CIC O52 C5 O51 123.000 3.000
CIC O52 C5 C4 118.500 3.000
CIC O51 C5 C4 118.500 3.000
CIC C5 C4 H41 109.470 3.000
CIC C5 C4 H42 109.470 3.000
CIC C5 C4 C2 109.470 3.000
CIC H41 C4 H42 107.900 3.000
CIC H41 C4 C2 109.470 3.000
CIC H42 C4 C2 109.470 3.000
CIC C4 C2 O2 109.470 3.000
CIC C4 C2 C3 109.470 3.000
CIC C4 C2 C1 111.000 3.000
CIC O2 C2 C3 109.470 3.000
CIC O2 C2 C1 109.470 3.000
CIC C3 C2 C1 109.470 3.000
CIC C2 O2 HO2 109.470 3.000
CIC C2 C3 O32 118.500 3.000
CIC C2 C3 O31 118.500 3.000
CIC O32 C3 O31 123.000 3.000
CIC C2 C1 H111 109.470 3.000
CIC C2 C1 H123 109.470 3.000
CIC C2 C1 C1P 111.000 3.000
CIC H111 C1 H123 107.900 3.000
CIC H111 C1 C1P 109.470 3.000
CIC H123 C1 C1P 109.470 3.000
CIC C1 C1P H11 109.470 3.000
CIC C1 C1P H12 109.470 3.000
CIC C1 C1P S1P 109.500 3.000
CIC H11 C1P H12 107.900 3.000
CIC H11 C1P S1P 109.500 3.000
CIC H12 C1P S1P 109.500 3.000
CIC C1P S1P C2P 99.989 3.000
CIC S1P C2P H21 109.500 3.000
CIC S1P C2P H22 109.500 3.000
CIC S1P C2P C3P 109.500 3.000
CIC H21 C2P H22 107.900 3.000
CIC H21 C2P C3P 109.470 3.000
CIC H22 C2P C3P 109.470 3.000
CIC C2P C3P H31 109.470 3.000
CIC C2P C3P H32 109.470 3.000
CIC C2P C3P N4P 112.000 3.000
CIC H31 C3P H32 107.900 3.000
CIC H31 C3P N4P 109.470 3.000
CIC H32 C3P N4P 109.470 3.000
CIC C3P N4P HN4 118.500 3.000
CIC C3P N4P C5P 121.500 3.000
CIC HN4 N4P C5P 120.000 3.000
CIC N4P C5P O5P 123.000 3.000
CIC N4P C5P C6P 116.500 3.000
CIC O5P C5P C6P 120.500 3.000
CIC C5P C6P H61 109.470 3.000
CIC C5P C6P H62 109.470 3.000
CIC C5P C6P C7P 109.470 3.000
CIC H61 C6P H62 107.900 3.000
CIC H61 C6P C7P 109.470 3.000
CIC H62 C6P C7P 109.470 3.000
CIC C6P C7P H71 109.470 3.000
CIC C6P C7P H72 109.470 3.000
CIC C6P C7P N8P 112.000 3.000
CIC H71 C7P H72 107.900 3.000
CIC H71 C7P N8P 109.470 3.000
CIC H72 C7P N8P 109.470 3.000
CIC C7P N8P HN8 118.500 3.000
CIC C7P N8P C9P 121.500 3.000
CIC HN8 N8P C9P 120.000 3.000
CIC N8P C9P O9P 123.000 3.000
CIC N8P C9P CAP 116.500 3.000
CIC O9P C9P CAP 120.500 3.000
CIC C9P CAP H10 108.810 3.000
CIC C9P CAP OAP 109.470 3.000
CIC C9P CAP CBP 109.470 3.000
CIC H10 CAP OAP 109.470 3.000
CIC H10 CAP CBP 108.340 3.000
CIC OAP CAP CBP 109.470 3.000
CIC CAP OAP HO1 109.470 3.000
CIC CAP CBP CDP 111.000 3.000
CIC CAP CBP CEP 111.000 3.000
CIC CAP CBP CCP 111.000 3.000
CIC CDP CBP CEP 111.000 3.000
CIC CDP CBP CCP 111.000 3.000
CIC CEP CBP CCP 111.000 3.000
CIC CBP CDP H133 109.470 3.000
CIC CBP CDP H132 109.470 3.000
CIC CBP CDP H131 109.470 3.000
CIC H133 CDP H132 109.470 3.000
CIC H133 CDP H131 109.470 3.000
CIC H132 CDP H131 109.470 3.000
CIC CBP CEP H143 109.470 3.000
CIC CBP CEP H142 109.470 3.000
CIC CBP CEP H141 109.470 3.000
CIC H143 CEP H142 109.470 3.000
CIC H143 CEP H141 109.470 3.000
CIC H142 CEP H141 109.470 3.000
CIC CBP CCP H121 109.470 3.000
CIC CBP CCP H122 109.470 3.000
CIC CBP CCP O6A 109.500 3.000
CIC H121 CCP H122 107.900 3.000
CIC H121 CCP O6A 109.470 3.000
CIC H122 CCP O6A 109.470 3.000
CIC CCP O6A P2A 120.500 3.000
CIC O6A P2A O4A 108.200 3.000
CIC O6A P2A O5A 108.200 3.000
CIC O6A P2A O3A 102.600 3.000
CIC O4A P2A O5A 119.900 3.000
CIC O4A P2A O3A 108.200 3.000
CIC O5A P2A O3A 108.200 3.000
CIC P2A O3A P1A 120.500 3.000
CIC O3A P1A O1A 108.200 3.000
CIC O3A P1A O2A 108.200 3.000
CIC O3A P1A O5B 102.600 3.000
CIC O1A P1A O2A 119.900 3.000
CIC O1A P1A O5B 108.200 3.000
CIC O2A P1A O5B 108.200 3.000
CIC P1A O5B C5B 120.500 3.000
CIC O5B C5B H51A 109.470 3.000
CIC O5B C5B H52A 109.470 3.000
CIC O5B C5B C4B 109.470 3.000
CIC H51A C5B H52A 107.900 3.000
CIC H51A C5B C4B 109.470 3.000
CIC H52A C5B C4B 109.470 3.000
CIC C5B C4B H4B 108.340 3.000
CIC C5B C4B C3B 111.000 3.000
CIC C5B C4B O4B 109.470 3.000
CIC H4B C4B C3B 108.340 3.000
CIC H4B C4B O4B 109.470 3.000
CIC C3B C4B O4B 109.470 3.000
CIC C4B C3B H3B 108.340 3.000
CIC C4B C3B O3B 109.470 3.000
CIC C4B C3B C2B 111.000 3.000
CIC H3B C3B O3B 109.470 3.000
CIC H3B C3B C2B 108.340 3.000
CIC O3B C3B C2B 109.470 3.000
CIC C3B O3B P3B 120.500 3.000
CIC O3B P3B O9A 108.200 3.000
CIC O3B P3B O8A 108.200 3.000
CIC O3B P3B O7A 108.200 3.000
CIC O9A P3B O8A 119.900 3.000
CIC O9A P3B O7A 119.900 3.000
CIC O8A P3B O7A 119.900 3.000
CIC C3B C2B H2B 108.340 3.000
CIC C3B C2B O2B 109.470 3.000
CIC C3B C2B C1B 111.000 3.000
CIC H2B C2B O2B 109.470 3.000
CIC H2B C2B C1B 108.340 3.000
CIC O2B C2B C1B 109.470 3.000
CIC C2B O2B HO2A 109.470 3.000
CIC C4B O4B C1B 111.800 3.000
CIC O4B C1B H1B 109.470 3.000
CIC O4B C1B N9A 109.470 3.000
CIC O4B C1B C2B 109.470 3.000
CIC H1B C1B N9A 109.470 3.000
CIC H1B C1B C2B 108.340 3.000
CIC N9A C1B C2B 109.470 3.000
CIC C1B N9A C4A 126.000 3.000
CIC C1B N9A C8A 126.000 3.000
CIC C4A N9A C8A 108.000 3.000
CIC N9A C4A N3A 132.000 3.000
CIC N9A C4A C5A 108.000 3.000
CIC N3A C4A C5A 120.000 3.000
CIC C4A N3A C2A 120.000 3.000
CIC N3A C2A H2A 120.000 3.000
CIC N3A C2A N1A 120.000 3.000
CIC H2A C2A N1A 120.000 3.000
CIC N9A C8A H8A 126.000 3.000
CIC N9A C8A N7A 108.000 3.000
CIC H8A C8A N7A 126.000 3.000
CIC C8A N7A C5A 108.000 3.000
CIC N7A C5A C6A 132.000 3.000
CIC N7A C5A C4A 108.000 3.000
CIC C6A C5A C4A 120.000 3.000
CIC C5A C6A N1A 120.000 3.000
CIC C5A C6A N6A 120.000 3.000
CIC N1A C6A N6A 120.000 3.000
CIC C6A N1A C2A 120.000 3.000
CIC C6A N6A H62A 120.000 3.000
CIC C6A N6A H61A 120.000 3.000
CIC 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
CIC var_1 O52 C5 C4 C2 -179.978 20.000 3
CIC var_2 C5 C4 C2 C1 -179.983 20.000 1
CIC var_3 C4 C2 O2 HO2 -60.013 20.000 1
CIC var_4 C4 C2 C3 O31 -119.992 20.000 1
CIC var_5 C4 C2 C1 C1P -179.975 20.000 1
CIC var_6 C2 C1 C1P S1P -179.989 20.000 3
CIC var_7 C1 C1P S1P C2P -180.000 20.000 1
CIC var_8 C1P S1P C2P C3P 179.971 20.000 1
CIC var_9 S1P C2P C3P N4P 179.935 20.000 3
CIC var_10 C2P C3P N4P C5P 179.990 20.000 3
CIC CONST_1 C3P N4P C5P C6P 180.000 0.000 0
CIC var_11 N4P C5P C6P C7P -179.945 20.000 3
CIC var_12 C5P C6P C7P N8P 179.999 20.000 3
CIC var_13 C6P C7P N8P C9P 179.978 20.000 3
CIC CONST_2 C7P N8P C9P CAP 180.000 0.000 0
CIC var_14 N8P C9P CAP CBP 70.814 20.000 3
CIC var_15 C9P CAP OAP HO1 -59.938 20.000 1
CIC var_16 C9P CAP CBP CCP 54.134 20.000 1
CIC var_17 CAP CBP CDP H131 67.023 20.000 1
CIC var_18 CAP CBP CEP H141 -56.226 20.000 1
CIC var_19 CAP CBP CCP O6A -179.992 20.000 1
CIC var_20 CBP CCP O6A P2A 179.994 20.000 1
CIC var_21 CCP O6A P2A O3A 179.971 20.000 1
CIC var_22 O6A P2A O3A P1A 179.977 20.000 1
CIC var_23 P2A O3A P1A O5B 179.986 20.000 1
CIC var_24 O3A P1A O5B C5B -179.976 20.000 1
CIC var_25 P1A O5B C5B C4B 179.975 20.000 1
CIC var_26 O5B C5B C4B O4B 61.731 20.000 3
CIC var_27 C5B C4B C3B C2B -120.000 20.000 3
CIC var_28 C4B C3B O3B P3B -123.735 20.000 1
CIC var_29 C3B O3B P3B O7A 59.976 20.000 1
CIC var_30 C4B C3B C2B O2B -150.000 20.000 3
CIC var_31 C3B C2B O2B HO2A 174.097 20.000 1
CIC var_32 C5B C4B O4B C1B 150.000 20.000 1
CIC var_33 C4B O4B C1B N9A -150.000 20.000 1
CIC var_34 O4B C1B C2B C3B 30.000 20.000 3
CIC var_35 O4B C1B N9A C8A 28.600 20.000 1
CIC CONST_3 C1B N9A C4A N3A 0.000 0.000 0
CIC CONST_4 N9A C4A C5A N7A 0.000 0.000 0
CIC CONST_5 N9A C4A N3A C2A 180.000 0.000 0
CIC CONST_6 C4A N3A C2A N1A 0.000 0.000 0
CIC CONST_7 C1B N9A C8A N7A 180.000 0.000 0
CIC CONST_8 N9A C8A N7A C5A 0.000 0.000 0
CIC CONST_9 C8A N7A C5A C6A 180.000 0.000 0
CIC CONST_10 N7A C5A C6A N6A 0.000 0.000 0
CIC CONST_11 C5A C6A N1A C2A 0.000 0.000 0
CIC CONST_12 C6A N1A C2A N3A 0.000 0.000 0
CIC CONST_13 C5A C6A N6A H61A 180.000 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
CIC chir_01 C1B N9A C2B O4B negativ
CIC chir_02 C2B C1B O2B C3B positiv
CIC chir_03 C3B C2B O3B C4B positiv
CIC chir_04 C4B C3B O4B C5B positiv
CIC chir_05 CBP CCP CDP CEP negativ
CIC chir_06 CAP CBP OAP C9P negativ
CIC chir_07 C2 C1 O2 C3 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
CIC plan-1 N1A 0.020
CIC plan-1 C2A 0.020
CIC plan-1 C6A 0.020
CIC plan-1 N3A 0.020
CIC plan-1 H2A 0.020
CIC plan-1 C4A 0.020
CIC plan-1 C5A 0.020
CIC plan-1 N9A 0.020
CIC plan-1 N7A 0.020
CIC plan-1 C8A 0.020
CIC plan-1 N6A 0.020
CIC plan-1 H8A 0.020
CIC plan-1 C1B 0.020
CIC plan-1 H62A 0.020
CIC plan-1 H61A 0.020
CIC plan-2 N6A 0.020
CIC plan-2 C6A 0.020
CIC plan-2 H61A 0.020
CIC plan-2 H62A 0.020
CIC plan-3 C9P 0.020
CIC plan-3 CAP 0.020
CIC plan-3 O9P 0.020
CIC plan-3 N8P 0.020
CIC plan-3 HN8 0.020
CIC plan-4 N8P 0.020
CIC plan-4 C9P 0.020
CIC plan-4 C7P 0.020
CIC plan-4 HN8 0.020
CIC plan-5 C5P 0.020
CIC plan-5 C6P 0.020
CIC plan-5 O5P 0.020
CIC plan-5 N4P 0.020
CIC plan-5 HN4 0.020
CIC plan-6 N4P 0.020
CIC plan-6 C5P 0.020
CIC plan-6 C3P 0.020
CIC plan-6 HN4 0.020
CIC plan-7 C3 0.020
CIC plan-7 C2 0.020
CIC plan-7 O31 0.020
CIC plan-7 O32 0.020
CIC plan-8 C5 0.020
CIC plan-8 C4 0.020
CIC plan-8 O51 0.020
CIC plan-8 O52 0.020
# ------------------------------------------------------
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