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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
CS9 CS9 '"N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-' non-polymer 84 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CS9
#
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
CS9 F1 F F 0.000 0.000 0.000 0.000
CS9 C24 C CR6 0.000 -0.771 -0.997 0.488
CS9 C23 C CR16 0.000 -0.602 -2.291 0.027
CS9 H23 H H 0.000 0.148 -2.505 -0.725
CS9 C22 C CR6 0.000 -1.391 -3.312 0.527
CS9 F2 F F 0.000 -1.227 -4.576 0.080
CS9 C21 C CR16 0.000 -2.350 -3.037 1.488
CS9 H21 H H 0.000 -2.968 -3.836 1.879
CS9 C25 C CR16 0.000 -1.733 -0.724 1.444
CS9 H25 H H 0.000 -1.871 0.290 1.800
CS9 C19 C CR6 0.000 -2.519 -1.745 1.947
CS9 C17 C CH2 0.000 -3.562 -1.446 2.992
CS9 H171 H H 0.000 -3.238 -0.596 3.597
CS9 H172 H H 0.000 -3.694 -2.319 3.634
CS9 C15 C CH1 0.000 -4.888 -1.109 2.306
CS9 H15 H H 0.000 -5.168 -1.927 1.628
CS9 N2 N NH1 0.000 -4.741 0.131 1.542
CS9 HN2 H H 0.000 -5.006 1.014 1.956
CS9 C14 C C 0.000 -4.250 0.095 0.287
CS9 O2 O O 0.000 -3.931 -0.968 -0.210
CS9 C4 C CR6 0.000 -4.102 1.347 -0.485
CS9 C3 C CR16 0.000 -4.470 2.568 0.084
CS9 H3 H H 0.000 -4.865 2.597 1.092
CS9 C2 C CR6 0.000 -4.330 3.739 -0.636
CS9 C30 C CH3 0.000 -4.728 5.052 -0.014
CS9 H303 H H 0.000 -4.590 5.003 1.034
CS9 H302 H H 0.000 -4.127 5.828 -0.413
CS9 H301 H H 0.000 -5.746 5.250 -0.228
CS9 C5 C CR16 0.000 -3.594 1.311 -1.782
CS9 H5 H H 0.000 -3.307 0.367 -2.228
CS9 C6 C CR6 0.000 -3.457 2.496 -2.503
CS9 C7 C C 0.000 -2.920 2.467 -3.880
CS9 O1 O O 0.000 -1.913 1.832 -4.127
CS9 N1 N N 0.000 -3.547 3.144 -4.862
CS9 C11 C CH2 0.000 -4.674 4.024 -4.542
CS9 H111 H H 0.000 -5.095 3.738 -3.576
CS9 H112 H H 0.000 -5.440 3.929 -5.314
CS9 C12 C CH2 0.000 -4.188 5.473 -4.479
CS9 H121 H H 0.000 -3.864 5.791 -5.472
CS9 H122 H H 0.000 -3.349 5.546 -3.783
CS9 C13 C CH3 0.000 -5.330 6.373 -4.001
CS9 H133 H H 0.000 -6.145 6.304 -4.675
CS9 H132 H H 0.000 -5.646 6.066 -3.036
CS9 H131 H H 0.000 -4.997 7.379 -3.956
CS9 C8 C CH2 0.000 -3.101 3.002 -6.250
CS9 H81 H H 0.000 -2.030 2.793 -6.268
CS9 H82 H H 0.000 -3.299 3.928 -6.793
CS9 C9 C CH2 0.000 -3.858 1.849 -6.913
CS9 H91 H H 0.000 -4.930 2.059 -6.893
CS9 H92 H H 0.000 -3.660 0.923 -6.368
CS9 C10 C CH3 0.000 -3.393 1.699 -8.363
CS9 H103 H H 0.000 -2.352 1.495 -8.385
CS9 H102 H H 0.000 -3.916 0.901 -8.826
CS9 H101 H H 0.000 -3.584 2.597 -8.894
CS9 C1 C CR16 0.000 -3.828 3.710 -1.921
CS9 H1 H H 0.000 -3.720 4.631 -2.480
CS9 C16 C CH1 0.000 -5.978 -0.929 3.366
CS9 H16 H H 0.000 -6.908 -0.600 2.883
CS9 O3 O OH1 0.000 -5.561 0.054 4.316
CS9 HO3 H H 0.000 -4.743 -0.237 4.741
CS9 C27 C CH1 0.000 -6.219 -2.260 4.082
CS9 H27 H H 0.000 -5.301 -2.596 4.584
CS9 N3 N NH1 0.000 -6.685 -3.283 3.121
CS9 HN3 H H 0.000 -6.370 -3.383 2.167
CS9 C18 C CH2 0.000 -7.688 -4.132 3.790
CS9 H182 H H 0.000 -7.346 -5.168 3.832
CS9 H181 H H 0.000 -8.642 -4.087 3.262
CS9 C20 C CH2 0.000 -7.374 -2.121 5.103
CS9 H201 H H 0.000 -8.191 -1.491 4.745
CS9 H202 H H 0.000 -7.044 -1.765 6.081
CS9 C26 C CH1 0.000 -7.865 -3.588 5.224
CS9 H26 H H 0.000 -7.241 -4.150 5.933
CS9 O4 O O2 0.000 -9.238 -3.631 5.615
CS9 C31 C CR6 0.000 -9.673 -4.771 6.216
CS9 C36 C CR16 0.000 -10.986 -4.868 6.652
CS9 H36 H H 0.000 -11.665 -4.035 6.518
CS9 C35 C CR16 0.000 -11.427 -6.028 7.258
CS9 H35 H H 0.000 -12.455 -6.108 7.590
CS9 C34 C CR16 0.000 -10.558 -7.087 7.441
CS9 H34 H H 0.000 -10.904 -7.994 7.921
CS9 C33 C CR16 0.000 -9.247 -6.990 7.012
CS9 H33 H H 0.000 -8.567 -7.821 7.156
CS9 C32 C CR16 0.000 -8.803 -5.835 6.400
CS9 H32 H H 0.000 -7.776 -5.759 6.064
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
CS9 F1 n/a C24 START
CS9 C24 F1 C25 .
CS9 C23 C24 C22 .
CS9 H23 C23 . .
CS9 C22 C23 C21 .
CS9 F2 C22 . .
CS9 C21 C22 H21 .
CS9 H21 C21 . .
CS9 C25 C24 C19 .
CS9 H25 C25 . .
CS9 C19 C25 C17 .
CS9 C17 C19 C15 .
CS9 H171 C17 . .
CS9 H172 C17 . .
CS9 C15 C17 C16 .
CS9 H15 C15 . .
CS9 N2 C15 C14 .
CS9 HN2 N2 . .
CS9 C14 N2 C4 .
CS9 O2 C14 . .
CS9 C4 C14 C5 .
CS9 C3 C4 C2 .
CS9 H3 C3 . .
CS9 C2 C3 C30 .
CS9 C30 C2 H301 .
CS9 H303 C30 . .
CS9 H302 C30 . .
CS9 H301 C30 . .
CS9 C5 C4 C6 .
CS9 H5 C5 . .
CS9 C6 C5 C1 .
CS9 C7 C6 N1 .
CS9 O1 C7 . .
CS9 N1 C7 C8 .
CS9 C11 N1 C12 .
CS9 H111 C11 . .
CS9 H112 C11 . .
CS9 C12 C11 C13 .
CS9 H121 C12 . .
CS9 H122 C12 . .
CS9 C13 C12 H131 .
CS9 H133 C13 . .
CS9 H132 C13 . .
CS9 H131 C13 . .
CS9 C8 N1 C9 .
CS9 H81 C8 . .
CS9 H82 C8 . .
CS9 C9 C8 C10 .
CS9 H91 C9 . .
CS9 H92 C9 . .
CS9 C10 C9 H101 .
CS9 H103 C10 . .
CS9 H102 C10 . .
CS9 H101 C10 . .
CS9 C1 C6 H1 .
CS9 H1 C1 . .
CS9 C16 C15 C27 .
CS9 H16 C16 . .
CS9 O3 C16 HO3 .
CS9 HO3 O3 . .
CS9 C27 C16 C20 .
CS9 H27 C27 . .
CS9 N3 C27 C18 .
CS9 HN3 N3 . .
CS9 C18 N3 H181 .
CS9 H182 C18 . .
CS9 H181 C18 . .
CS9 C20 C27 C26 .
CS9 H201 C20 . .
CS9 H202 C20 . .
CS9 C26 C20 O4 .
CS9 H26 C26 . .
CS9 O4 C26 C31 .
CS9 C31 O4 C36 .
CS9 C36 C31 C35 .
CS9 H36 C36 . .
CS9 C35 C36 C34 .
CS9 H35 C35 . .
CS9 C34 C35 C33 .
CS9 H34 C34 . .
CS9 C33 C34 C32 .
CS9 H33 C33 . .
CS9 C32 C33 H32 .
CS9 H32 C32 . END
CS9 C1 C2 . ADD
CS9 C19 C21 . ADD
CS9 C26 C18 . ADD
CS9 C31 C32 . 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
CS9 C1 C6 single 1.390 0.020
CS9 C1 C2 double 1.390 0.020
CS9 H1 C1 single 1.083 0.020
CS9 C2 C3 single 1.390 0.020
CS9 C30 C2 single 1.506 0.020
CS9 C3 C4 double 1.390 0.020
CS9 H3 C3 single 1.083 0.020
CS9 C5 C4 single 1.390 0.020
CS9 C4 C14 single 1.500 0.020
CS9 C6 C5 double 1.390 0.020
CS9 H5 C5 single 1.083 0.020
CS9 C7 C6 single 1.500 0.020
CS9 N1 C7 single 1.330 0.020
CS9 O1 C7 double 1.220 0.020
CS9 C8 N1 single 1.455 0.020
CS9 C11 N1 single 1.455 0.020
CS9 C9 C8 single 1.524 0.020
CS9 H81 C8 single 1.092 0.020
CS9 H82 C8 single 1.092 0.020
CS9 C10 C9 single 1.513 0.020
CS9 H91 C9 single 1.092 0.020
CS9 H92 C9 single 1.092 0.020
CS9 H101 C10 single 1.059 0.020
CS9 H102 C10 single 1.059 0.020
CS9 H103 C10 single 1.059 0.020
CS9 C12 C11 single 1.524 0.020
CS9 H111 C11 single 1.092 0.020
CS9 H112 C11 single 1.092 0.020
CS9 C13 C12 single 1.513 0.020
CS9 H121 C12 single 1.092 0.020
CS9 H122 C12 single 1.092 0.020
CS9 H131 C13 single 1.059 0.020
CS9 H132 C13 single 1.059 0.020
CS9 H133 C13 single 1.059 0.020
CS9 H301 C30 single 1.059 0.020
CS9 H302 C30 single 1.059 0.020
CS9 H303 C30 single 1.059 0.020
CS9 O2 C14 double 1.220 0.020
CS9 C14 N2 single 1.330 0.020
CS9 N2 C15 single 1.450 0.020
CS9 HN2 N2 single 1.010 0.020
CS9 C15 C17 single 1.524 0.020
CS9 C16 C15 single 1.524 0.020
CS9 H15 C15 single 1.099 0.020
CS9 O3 C16 single 1.432 0.020
CS9 C27 C16 single 1.524 0.020
CS9 H16 C16 single 1.099 0.020
CS9 C17 C19 single 1.511 0.020
CS9 H171 C17 single 1.092 0.020
CS9 H172 C17 single 1.092 0.020
CS9 HO3 O3 single 0.967 0.020
CS9 C19 C25 double 1.390 0.020
CS9 C19 C21 single 1.390 0.020
CS9 C21 C22 double 1.390 0.020
CS9 H21 C21 single 1.083 0.020
CS9 C22 C23 single 1.390 0.020
CS9 F2 C22 single 1.345 0.020
CS9 C23 C24 double 1.390 0.020
CS9 H23 C23 single 1.083 0.020
CS9 C24 F1 single 1.345 0.020
CS9 C25 C24 single 1.390 0.020
CS9 H25 C25 single 1.083 0.020
CS9 C26 C20 single 1.524 0.020
CS9 O4 C26 single 1.426 0.020
CS9 C26 C18 single 1.524 0.020
CS9 H26 C26 single 1.099 0.020
CS9 C18 N3 single 1.450 0.020
CS9 H181 C18 single 1.092 0.020
CS9 H182 C18 single 1.092 0.020
CS9 N3 C27 single 1.450 0.020
CS9 HN3 N3 single 1.010 0.020
CS9 C20 C27 single 1.524 0.020
CS9 H201 C20 single 1.092 0.020
CS9 H202 C20 single 1.092 0.020
CS9 H27 C27 single 1.099 0.020
CS9 C31 O4 single 1.370 0.020
CS9 C36 C31 double 1.390 0.020
CS9 C31 C32 single 1.390 0.020
CS9 C32 C33 double 1.390 0.020
CS9 H32 C32 single 1.083 0.020
CS9 C33 C34 single 1.390 0.020
CS9 H33 C33 single 1.083 0.020
CS9 C34 C35 double 1.390 0.020
CS9 H34 C34 single 1.083 0.020
CS9 C35 C36 single 1.390 0.020
CS9 H35 C35 single 1.083 0.020
CS9 H36 C36 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
CS9 F1 C24 C23 120.000 3.000
CS9 F1 C24 C25 120.000 3.000
CS9 C23 C24 C25 120.000 3.000
CS9 C24 C23 H23 120.000 3.000
CS9 C24 C23 C22 120.000 3.000
CS9 H23 C23 C22 120.000 3.000
CS9 C23 C22 F2 120.000 3.000
CS9 C23 C22 C21 120.000 3.000
CS9 F2 C22 C21 120.000 3.000
CS9 C22 C21 H21 120.000 3.000
CS9 C22 C21 C19 120.000 3.000
CS9 H21 C21 C19 120.000 3.000
CS9 C24 C25 H25 120.000 3.000
CS9 C24 C25 C19 120.000 3.000
CS9 H25 C25 C19 120.000 3.000
CS9 C25 C19 C17 120.000 3.000
CS9 C25 C19 C21 120.000 3.000
CS9 C17 C19 C21 120.000 3.000
CS9 C19 C17 H171 109.470 3.000
CS9 C19 C17 H172 109.470 3.000
CS9 C19 C17 C15 109.470 3.000
CS9 H171 C17 H172 107.900 3.000
CS9 H171 C17 C15 109.470 3.000
CS9 H172 C17 C15 109.470 3.000
CS9 C17 C15 H15 108.340 3.000
CS9 C17 C15 N2 110.000 3.000
CS9 C17 C15 C16 111.000 3.000
CS9 H15 C15 N2 108.550 3.000
CS9 H15 C15 C16 108.340 3.000
CS9 N2 C15 C16 110.000 3.000
CS9 C15 N2 HN2 118.500 3.000
CS9 C15 N2 C14 121.500 3.000
CS9 HN2 N2 C14 120.000 3.000
CS9 N2 C14 O2 123.000 3.000
CS9 N2 C14 C4 120.000 3.000
CS9 O2 C14 C4 120.500 3.000
CS9 C14 C4 C3 120.000 3.000
CS9 C14 C4 C5 120.000 3.000
CS9 C3 C4 C5 120.000 3.000
CS9 C4 C3 H3 120.000 3.000
CS9 C4 C3 C2 120.000 3.000
CS9 H3 C3 C2 120.000 3.000
CS9 C3 C2 C30 120.000 3.000
CS9 C3 C2 C1 120.000 3.000
CS9 C30 C2 C1 120.000 3.000
CS9 C2 C30 H303 109.470 3.000
CS9 C2 C30 H302 109.470 3.000
CS9 C2 C30 H301 109.470 3.000
CS9 H303 C30 H302 109.470 3.000
CS9 H303 C30 H301 109.470 3.000
CS9 H302 C30 H301 109.470 3.000
CS9 C4 C5 H5 120.000 3.000
CS9 C4 C5 C6 120.000 3.000
CS9 H5 C5 C6 120.000 3.000
CS9 C5 C6 C7 120.000 3.000
CS9 C5 C6 C1 120.000 3.000
CS9 C7 C6 C1 120.000 3.000
CS9 C6 C7 O1 120.500 3.000
CS9 C6 C7 N1 120.000 3.000
CS9 O1 C7 N1 123.000 3.000
CS9 C7 N1 C11 127.000 3.000
CS9 C7 N1 C8 127.000 3.000
CS9 C11 N1 C8 120.000 3.000
CS9 N1 C11 H111 109.470 3.000
CS9 N1 C11 H112 109.470 3.000
CS9 N1 C11 C12 105.000 3.000
CS9 H111 C11 H112 107.900 3.000
CS9 H111 C11 C12 109.470 3.000
CS9 H112 C11 C12 109.470 3.000
CS9 C11 C12 H121 109.470 3.000
CS9 C11 C12 H122 109.470 3.000
CS9 C11 C12 C13 111.000 3.000
CS9 H121 C12 H122 107.900 3.000
CS9 H121 C12 C13 109.470 3.000
CS9 H122 C12 C13 109.470 3.000
CS9 C12 C13 H133 109.470 3.000
CS9 C12 C13 H132 109.470 3.000
CS9 C12 C13 H131 109.470 3.000
CS9 H133 C13 H132 109.470 3.000
CS9 H133 C13 H131 109.470 3.000
CS9 H132 C13 H131 109.470 3.000
CS9 N1 C8 H81 109.470 3.000
CS9 N1 C8 H82 109.470 3.000
CS9 N1 C8 C9 105.000 3.000
CS9 H81 C8 H82 107.900 3.000
CS9 H81 C8 C9 109.470 3.000
CS9 H82 C8 C9 109.470 3.000
CS9 C8 C9 H91 109.470 3.000
CS9 C8 C9 H92 109.470 3.000
CS9 C8 C9 C10 111.000 3.000
CS9 H91 C9 H92 107.900 3.000
CS9 H91 C9 C10 109.470 3.000
CS9 H92 C9 C10 109.470 3.000
CS9 C9 C10 H103 109.470 3.000
CS9 C9 C10 H102 109.470 3.000
CS9 C9 C10 H101 109.470 3.000
CS9 H103 C10 H102 109.470 3.000
CS9 H103 C10 H101 109.470 3.000
CS9 H102 C10 H101 109.470 3.000
CS9 C6 C1 H1 120.000 3.000
CS9 C6 C1 C2 120.000 3.000
CS9 H1 C1 C2 120.000 3.000
CS9 C15 C16 H16 108.340 3.000
CS9 C15 C16 O3 109.470 3.000
CS9 C15 C16 C27 111.000 3.000
CS9 H16 C16 O3 109.470 3.000
CS9 H16 C16 C27 108.340 3.000
CS9 O3 C16 C27 109.470 3.000
CS9 C16 O3 HO3 109.470 3.000
CS9 C16 C27 H27 108.340 3.000
CS9 C16 C27 N3 110.000 3.000
CS9 C16 C27 C20 111.000 3.000
CS9 H27 C27 N3 108.550 3.000
CS9 H27 C27 C20 108.340 3.000
CS9 N3 C27 C20 110.000 3.000
CS9 C27 N3 HN3 118.500 3.000
CS9 C27 N3 C18 120.000 3.000
CS9 HN3 N3 C18 118.500 3.000
CS9 N3 C18 H182 109.470 3.000
CS9 N3 C18 H181 109.470 3.000
CS9 N3 C18 C26 110.000 3.000
CS9 H182 C18 H181 107.900 3.000
CS9 H182 C18 C26 109.470 3.000
CS9 H181 C18 C26 109.470 3.000
CS9 C27 C20 H201 109.470 3.000
CS9 C27 C20 H202 109.470 3.000
CS9 C27 C20 C26 111.000 3.000
CS9 H201 C20 H202 107.900 3.000
CS9 H201 C20 C26 109.470 3.000
CS9 H202 C20 C26 109.470 3.000
CS9 C20 C26 H26 108.340 3.000
CS9 C20 C26 O4 109.470 3.000
CS9 C20 C26 C18 109.470 3.000
CS9 H26 C26 O4 109.470 3.000
CS9 H26 C26 C18 108.340 3.000
CS9 O4 C26 C18 109.470 3.000
CS9 C26 O4 C31 120.000 3.000
CS9 O4 C31 C36 120.000 3.000
CS9 O4 C31 C32 120.000 3.000
CS9 C36 C31 C32 120.000 3.000
CS9 C31 C36 H36 120.000 3.000
CS9 C31 C36 C35 120.000 3.000
CS9 H36 C36 C35 120.000 3.000
CS9 C36 C35 H35 120.000 3.000
CS9 C36 C35 C34 120.000 3.000
CS9 H35 C35 C34 120.000 3.000
CS9 C35 C34 H34 120.000 3.000
CS9 C35 C34 C33 120.000 3.000
CS9 H34 C34 C33 120.000 3.000
CS9 C34 C33 H33 120.000 3.000
CS9 C34 C33 C32 120.000 3.000
CS9 H33 C33 C32 120.000 3.000
CS9 C33 C32 H32 120.000 3.000
CS9 C33 C32 C31 120.000 3.000
CS9 H32 C32 C31 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
CS9 CONST_1 F1 C24 C23 C22 180.000 0.000 0
CS9 CONST_2 C24 C23 C22 C21 0.000 0.000 0
CS9 CONST_3 C23 C22 C21 C19 0.000 0.000 0
CS9 CONST_4 F1 C24 C25 C19 180.000 0.000 0
CS9 CONST_5 C24 C25 C19 C17 180.000 0.000 0
CS9 CONST_6 C25 C19 C21 C22 0.000 0.000 0
CS9 var_1 C25 C19 C17 C15 90.089 20.000 2
CS9 var_2 C19 C17 C15 C16 174.960 20.000 3
CS9 var_3 C17 C15 N2 C14 85.080 20.000 3
CS9 CONST_7 C15 N2 C14 C4 180.000 0.000 0
CS9 var_4 N2 C14 C4 C5 179.940 20.000 1
CS9 CONST_8 C14 C4 C3 C2 180.000 0.000 0
CS9 CONST_9 C4 C3 C2 C30 180.000 0.000 0
CS9 var_5 C3 C2 C30 H301 -90.040 20.000 1
CS9 CONST_10 C14 C4 C5 C6 180.000 0.000 0
CS9 CONST_11 C4 C5 C6 C1 0.000 0.000 0
CS9 var_6 C5 C6 C7 N1 132.670 20.000 1
CS9 CONST_12 C6 C7 N1 C8 180.000 0.000 0
CS9 var_7 C7 N1 C11 C12 99.288 20.000 1
CS9 var_8 N1 C11 C12 C13 -174.067 20.000 3
CS9 var_9 C11 C12 C13 H131 179.999 20.000 3
CS9 var_10 C7 N1 C8 C9 90.038 20.000 1
CS9 var_11 N1 C8 C9 C10 179.998 20.000 3
CS9 var_12 C8 C9 C10 H101 -59.994 20.000 3
CS9 CONST_13 C5 C6 C1 C2 0.000 0.000 0
CS9 CONST_14 C6 C1 C2 C3 0.000 0.000 0
CS9 var_13 C17 C15 C16 C27 -65.038 20.000 3
CS9 var_14 C15 C16 O3 HO3 -60.046 20.000 1
CS9 var_15 C15 C16 C27 C20 -176.779 20.000 3
CS9 var_16 C16 C27 N3 C18 -150.000 20.000 3
CS9 var_17 C27 N3 C18 C26 0.000 20.000 3
CS9 var_18 C16 C27 C20 C26 150.000 20.000 3
CS9 var_19 C27 C20 C26 O4 -150.000 20.000 3
CS9 var_20 C20 C26 C18 N3 30.000 20.000 3
CS9 var_21 C20 C26 O4 C31 -156.985 20.000 1
CS9 var_22 C26 O4 C31 C36 178.380 20.000 1
CS9 CONST_15 O4 C31 C32 C33 180.000 0.000 0
CS9 CONST_16 O4 C31 C36 C35 180.000 0.000 0
CS9 CONST_17 C31 C36 C35 C34 0.000 0.000 0
CS9 CONST_18 C36 C35 C34 C33 0.000 0.000 0
CS9 CONST_19 C35 C34 C33 C32 0.000 0.000 0
CS9 CONST_20 C34 C33 C32 C31 0.000 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
CS9 chir_01 C15 N2 C16 C17 positiv
CS9 chir_02 C16 C15 O3 C27 positiv
CS9 chir_03 C26 C18 C20 O4 negativ
CS9 chir_04 C27 C16 N3 C20 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
CS9 plan-1 C1 0.020
CS9 plan-1 C2 0.020
CS9 plan-1 C6 0.020
CS9 plan-1 H1 0.020
CS9 plan-1 C3 0.020
CS9 plan-1 C4 0.020
CS9 plan-1 C5 0.020
CS9 plan-1 C30 0.020
CS9 plan-1 H3 0.020
CS9 plan-1 C14 0.020
CS9 plan-1 H5 0.020
CS9 plan-1 C7 0.020
CS9 plan-2 C7 0.020
CS9 plan-2 C6 0.020
CS9 plan-2 N1 0.020
CS9 plan-2 O1 0.020
CS9 plan-3 N1 0.020
CS9 plan-3 C7 0.020
CS9 plan-3 C8 0.020
CS9 plan-3 C11 0.020
CS9 plan-4 C14 0.020
CS9 plan-4 C4 0.020
CS9 plan-4 N2 0.020
CS9 plan-4 O2 0.020
CS9 plan-4 HN2 0.020
CS9 plan-5 N2 0.020
CS9 plan-5 C14 0.020
CS9 plan-5 C15 0.020
CS9 plan-5 HN2 0.020
CS9 plan-6 C19 0.020
CS9 plan-6 C17 0.020
CS9 plan-6 C21 0.020
CS9 plan-6 C25 0.020
CS9 plan-6 C22 0.020
CS9 plan-6 C23 0.020
CS9 plan-6 C24 0.020
CS9 plan-6 H21 0.020
CS9 plan-6 F2 0.020
CS9 plan-6 H23 0.020
CS9 plan-6 F1 0.020
CS9 plan-6 H25 0.020
CS9 plan-7 N3 0.020
CS9 plan-7 C18 0.020
CS9 plan-7 C27 0.020
CS9 plan-7 HN3 0.020
CS9 plan-8 C31 0.020
CS9 plan-8 O4 0.020
CS9 plan-8 C32 0.020
CS9 plan-8 C36 0.020
CS9 plan-8 C33 0.020
CS9 plan-8 C34 0.020
CS9 plan-8 C35 0.020
CS9 plan-8 H32 0.020
CS9 plan-8 H33 0.020
CS9 plan-8 H34 0.020
CS9 plan-8 H35 0.020
CS9 plan-8 H36 0.020
# ------------------------------------------------------
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