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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
SC6 SC6 'N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-' non-polymer 83 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SC6
#
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
SC6 F1 F F 0.000 0.000 0.000 0.000
SC6 C24 C CR6 0.000 -0.695 -1.078 0.426
SC6 C23 C CR16 0.000 -0.468 -2.317 -0.145
SC6 H23 H H 0.000 0.266 -2.425 -0.934
SC6 C22 C CR6 0.000 -1.181 -3.421 0.293
SC6 F2 F F 0.000 -0.960 -4.632 -0.264
SC6 C21 C CR16 0.000 -2.119 -3.283 1.302
SC6 H21 H H 0.000 -2.676 -4.146 1.644
SC6 C25 C CR16 0.000 -1.637 -0.941 1.431
SC6 H25 H H 0.000 -1.820 0.031 1.873
SC6 C19 C CR6 0.000 -2.344 -2.044 1.872
SC6 C17 C CH2 0.000 -3.365 -1.895 2.969
SC6 H171 H H 0.000 -3.069 -1.080 3.633
SC6 H172 H H 0.000 -3.424 -2.824 3.539
SC6 C15 C CH1 0.000 -4.732 -1.583 2.357
SC6 H15 H H 0.000 -4.989 -2.359 1.622
SC6 C16 C CH1 0.000 -5.792 -1.554 3.460
SC6 H16 H H 0.000 -6.756 -1.243 3.034
SC6 C27 C CH1 0.000 -5.930 -2.951 4.069
SC6 H27 H H 0.000 -4.978 -3.272 4.514
SC6 N3 N NH1 0.000 -6.371 -3.920 3.043
SC6 HN3 H H 0.000 -6.084 -3.925 2.074
SC6 C18 C CH2 0.000 -7.299 -4.879 3.669
SC6 H182 H H 0.000 -6.898 -5.893 3.615
SC6 H181 H H 0.000 -8.273 -4.848 3.176
SC6 C20 C CH2 0.000 -7.055 -2.965 5.135
SC6 H201 H H 0.000 -7.919 -2.358 4.856
SC6 H202 H H 0.000 -6.709 -2.671 6.128
SC6 C26 C CH1 0.000 -7.456 -4.463 5.148
SC6 H26 H H 0.000 -6.775 -5.042 5.789
SC6 O4 O O2 0.000 -8.810 -4.621 5.576
SC6 C31 C CR6 0.000 -9.153 -5.824 6.106
SC6 C36 C CR16 0.000 -10.416 -6.009 6.650
SC6 H36 H H 0.000 -11.128 -5.192 6.657
SC6 C35 C CR16 0.000 -10.765 -7.234 7.183
SC6 H35 H H 0.000 -11.754 -7.381 7.599
SC6 C34 C CR16 0.000 -9.853 -8.274 7.185
SC6 H34 H H 0.000 -10.127 -9.233 7.607
SC6 C33 C CR16 0.000 -8.592 -8.091 6.649
SC6 H33 H H 0.000 -7.879 -8.907 6.651
SC6 C32 C CR16 0.000 -8.240 -6.869 6.110
SC6 H32 H H 0.000 -7.252 -6.726 5.690
SC6 O3 O OH1 0.000 -5.398 -0.629 4.475
SC6 HO3 H H 0.000 -4.550 -0.904 4.848
SC6 N2 N NH1 0.000 -4.684 -0.279 1.692
SC6 HN2 H H 0.000 -4.986 0.550 2.185
SC6 C14 C C 0.000 -4.236 -0.183 0.425
SC6 O2 O O 0.000 -3.874 -1.181 -0.169
SC6 C4 C CR6 0.000 -4.188 1.134 -0.245
SC6 C3 C CR16 0.000 -4.604 2.281 0.435
SC6 H3 H H 0.000 -4.963 2.205 1.453
SC6 C2 C CR6 0.000 -4.557 3.511 -0.190
SC6 C30 C CH3 0.000 -5.007 4.745 0.550
SC6 H303 H H 0.000 -4.829 4.620 1.586
SC6 H302 H H 0.000 -4.466 5.585 0.198
SC6 H301 H H 0.000 -6.042 4.897 0.386
SC6 C5 C CR16 0.000 -3.726 1.233 -1.556
SC6 H5 H H 0.000 -3.403 0.347 -2.088
SC6 C6 C CR6 0.000 -3.682 2.479 -2.180
SC6 C1 C CR16 0.000 -4.101 3.617 -1.489
SC6 H1 H H 0.000 -4.068 4.586 -1.972
SC6 C7 C C 0.000 -3.194 2.594 -3.571
SC6 O1 O O 0.000 -3.163 1.612 -4.288
SC6 N1 N N 0.000 -2.782 3.786 -4.044
SC6 C11 C CH1 0.000 -2.381 4.067 -5.430
SC6 H11 H H 0.000 -1.532 3.428 -5.712
SC6 C12 C CH2 0.000 -3.560 3.814 -6.374
SC6 H121 H H 0.000 -3.930 2.798 -6.228
SC6 H122 H H 0.000 -3.230 3.936 -7.408
SC6 O5 O O2 0.000 -4.604 4.748 -6.091
SC6 C37 C CH3 0.000 -5.757 4.599 -6.921
SC6 H373 H H 0.000 -6.161 3.628 -6.792
SC6 H372 H H 0.000 -6.482 5.322 -6.652
SC6 H371 H H 0.000 -5.482 4.735 -7.935
SC6 C10 C CH2 0.000 -1.967 5.551 -5.496
SC6 H101 H H 0.000 -2.780 6.200 -5.828
SC6 H102 H H 0.000 -1.091 5.715 -6.128
SC6 C9 C CH2 0.000 -1.611 5.877 -4.022
SC6 H91 H H 0.000 -1.743 6.931 -3.770
SC6 H92 H H 0.000 -0.604 5.561 -3.742
SC6 C8 C CH2 0.000 -2.653 5.026 -3.255
SC6 H82 H H 0.000 -3.622 5.527 -3.200
SC6 H81 H H 0.000 -2.313 4.783 -2.246
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
SC6 F1 n/a C24 START
SC6 C24 F1 C25 .
SC6 C23 C24 C22 .
SC6 H23 C23 . .
SC6 C22 C23 C21 .
SC6 F2 C22 . .
SC6 C21 C22 H21 .
SC6 H21 C21 . .
SC6 C25 C24 C19 .
SC6 H25 C25 . .
SC6 C19 C25 C17 .
SC6 C17 C19 C15 .
SC6 H171 C17 . .
SC6 H172 C17 . .
SC6 C15 C17 N2 .
SC6 H15 C15 . .
SC6 C16 C15 O3 .
SC6 H16 C16 . .
SC6 C27 C16 C20 .
SC6 H27 C27 . .
SC6 N3 C27 C18 .
SC6 HN3 N3 . .
SC6 C18 N3 H181 .
SC6 H182 C18 . .
SC6 H181 C18 . .
SC6 C20 C27 C26 .
SC6 H201 C20 . .
SC6 H202 C20 . .
SC6 C26 C20 O4 .
SC6 H26 C26 . .
SC6 O4 C26 C31 .
SC6 C31 O4 C36 .
SC6 C36 C31 C35 .
SC6 H36 C36 . .
SC6 C35 C36 C34 .
SC6 H35 C35 . .
SC6 C34 C35 C33 .
SC6 H34 C34 . .
SC6 C33 C34 C32 .
SC6 H33 C33 . .
SC6 C32 C33 H32 .
SC6 H32 C32 . .
SC6 O3 C16 HO3 .
SC6 HO3 O3 . .
SC6 N2 C15 C14 .
SC6 HN2 N2 . .
SC6 C14 N2 C4 .
SC6 O2 C14 . .
SC6 C4 C14 C5 .
SC6 C3 C4 C2 .
SC6 H3 C3 . .
SC6 C2 C3 C30 .
SC6 C30 C2 H301 .
SC6 H303 C30 . .
SC6 H302 C30 . .
SC6 H301 C30 . .
SC6 C5 C4 C6 .
SC6 H5 C5 . .
SC6 C6 C5 C7 .
SC6 C1 C6 H1 .
SC6 H1 C1 . .
SC6 C7 C6 N1 .
SC6 O1 C7 . .
SC6 N1 C7 C11 .
SC6 C11 N1 C10 .
SC6 H11 C11 . .
SC6 C12 C11 O5 .
SC6 H121 C12 . .
SC6 H122 C12 . .
SC6 O5 C12 C37 .
SC6 C37 O5 H371 .
SC6 H373 C37 . .
SC6 H372 C37 . .
SC6 H371 C37 . .
SC6 C10 C11 C9 .
SC6 H101 C10 . .
SC6 H102 C10 . .
SC6 C9 C10 C8 .
SC6 H91 C9 . .
SC6 H92 C9 . .
SC6 C8 C9 H81 .
SC6 H82 C8 . .
SC6 H81 C8 . END
SC6 C1 C2 . ADD
SC6 N1 C8 . ADD
SC6 C19 C21 . ADD
SC6 C26 C18 . ADD
SC6 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
SC6 C1 C6 single 1.390 0.020
SC6 C1 C2 double 1.390 0.020
SC6 H1 C1 single 1.083 0.020
SC6 C2 C3 single 1.390 0.020
SC6 C30 C2 single 1.506 0.020
SC6 C3 C4 double 1.390 0.020
SC6 H3 C3 single 1.083 0.020
SC6 C5 C4 single 1.390 0.020
SC6 C4 C14 single 1.500 0.020
SC6 C6 C5 double 1.390 0.020
SC6 H5 C5 single 1.083 0.020
SC6 C7 C6 single 1.500 0.020
SC6 N1 C7 single 1.330 0.020
SC6 O1 C7 double 1.220 0.020
SC6 N1 C8 single 1.455 0.020
SC6 C11 N1 single 1.455 0.020
SC6 C8 C9 single 1.524 0.020
SC6 H81 C8 single 1.092 0.020
SC6 H82 C8 single 1.092 0.020
SC6 C9 C10 single 1.524 0.020
SC6 H91 C9 single 1.092 0.020
SC6 H92 C9 single 1.092 0.020
SC6 C10 C11 single 1.524 0.020
SC6 H101 C10 single 1.092 0.020
SC6 H102 C10 single 1.092 0.020
SC6 C12 C11 single 1.524 0.020
SC6 H11 C11 single 1.099 0.020
SC6 O5 C12 single 1.426 0.020
SC6 H121 C12 single 1.092 0.020
SC6 H122 C12 single 1.092 0.020
SC6 H301 C30 single 1.059 0.020
SC6 H302 C30 single 1.059 0.020
SC6 H303 C30 single 1.059 0.020
SC6 O2 C14 double 1.220 0.020
SC6 C14 N2 single 1.330 0.020
SC6 N2 C15 single 1.450 0.020
SC6 HN2 N2 single 1.010 0.020
SC6 C15 C17 single 1.524 0.020
SC6 C16 C15 single 1.524 0.020
SC6 H15 C15 single 1.099 0.020
SC6 O3 C16 single 1.432 0.020
SC6 C27 C16 single 1.524 0.020
SC6 H16 C16 single 1.099 0.020
SC6 C17 C19 single 1.511 0.020
SC6 H171 C17 single 1.092 0.020
SC6 H172 C17 single 1.092 0.020
SC6 HO3 O3 single 0.967 0.020
SC6 C19 C25 double 1.390 0.020
SC6 C19 C21 single 1.390 0.020
SC6 C21 C22 double 1.390 0.020
SC6 H21 C21 single 1.083 0.020
SC6 C22 C23 single 1.390 0.020
SC6 F2 C22 single 1.345 0.020
SC6 C23 C24 double 1.390 0.020
SC6 H23 C23 single 1.083 0.020
SC6 C24 F1 single 1.345 0.020
SC6 C25 C24 single 1.390 0.020
SC6 H25 C25 single 1.083 0.020
SC6 C26 C20 single 1.524 0.020
SC6 O4 C26 single 1.426 0.020
SC6 C26 C18 single 1.524 0.020
SC6 H26 C26 single 1.099 0.020
SC6 C18 N3 single 1.450 0.020
SC6 H181 C18 single 1.092 0.020
SC6 H182 C18 single 1.092 0.020
SC6 N3 C27 single 1.450 0.020
SC6 HN3 N3 single 1.010 0.020
SC6 C20 C27 single 1.524 0.020
SC6 H201 C20 single 1.092 0.020
SC6 H202 C20 single 1.092 0.020
SC6 H27 C27 single 1.099 0.020
SC6 C31 O4 single 1.370 0.020
SC6 C36 C31 double 1.390 0.020
SC6 C31 C32 single 1.390 0.020
SC6 C32 C33 double 1.390 0.020
SC6 H32 C32 single 1.083 0.020
SC6 C33 C34 single 1.390 0.020
SC6 H33 C33 single 1.083 0.020
SC6 C34 C35 double 1.390 0.020
SC6 H34 C34 single 1.083 0.020
SC6 C35 C36 single 1.390 0.020
SC6 H35 C35 single 1.083 0.020
SC6 H36 C36 single 1.083 0.020
SC6 C37 O5 single 1.426 0.020
SC6 H371 C37 single 1.059 0.020
SC6 H372 C37 single 1.059 0.020
SC6 H373 C37 single 1.059 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
SC6 F1 C24 C23 120.000 3.000
SC6 F1 C24 C25 120.000 3.000
SC6 C23 C24 C25 120.000 3.000
SC6 C24 C23 H23 120.000 3.000
SC6 C24 C23 C22 120.000 3.000
SC6 H23 C23 C22 120.000 3.000
SC6 C23 C22 F2 120.000 3.000
SC6 C23 C22 C21 120.000 3.000
SC6 F2 C22 C21 120.000 3.000
SC6 C22 C21 H21 120.000 3.000
SC6 C22 C21 C19 120.000 3.000
SC6 H21 C21 C19 120.000 3.000
SC6 C24 C25 H25 120.000 3.000
SC6 C24 C25 C19 120.000 3.000
SC6 H25 C25 C19 120.000 3.000
SC6 C25 C19 C17 120.000 3.000
SC6 C25 C19 C21 120.000 3.000
SC6 C17 C19 C21 120.000 3.000
SC6 C19 C17 H171 109.470 3.000
SC6 C19 C17 H172 109.470 3.000
SC6 C19 C17 C15 109.470 3.000
SC6 H171 C17 H172 107.900 3.000
SC6 H171 C17 C15 109.470 3.000
SC6 H172 C17 C15 109.470 3.000
SC6 C17 C15 H15 108.340 3.000
SC6 C17 C15 C16 111.000 3.000
SC6 C17 C15 N2 110.000 3.000
SC6 H15 C15 C16 108.340 3.000
SC6 H15 C15 N2 108.550 3.000
SC6 C16 C15 N2 110.000 3.000
SC6 C15 C16 H16 108.340 3.000
SC6 C15 C16 C27 111.000 3.000
SC6 C15 C16 O3 109.470 3.000
SC6 H16 C16 C27 108.340 3.000
SC6 H16 C16 O3 109.470 3.000
SC6 C27 C16 O3 109.470 3.000
SC6 C16 C27 H27 108.340 3.000
SC6 C16 C27 N3 110.000 3.000
SC6 C16 C27 C20 111.000 3.000
SC6 H27 C27 N3 108.550 3.000
SC6 H27 C27 C20 108.340 3.000
SC6 N3 C27 C20 110.000 3.000
SC6 C27 N3 HN3 118.500 3.000
SC6 C27 N3 C18 120.000 3.000
SC6 HN3 N3 C18 118.500 3.000
SC6 N3 C18 H182 109.470 3.000
SC6 N3 C18 H181 109.470 3.000
SC6 N3 C18 C26 110.000 3.000
SC6 H182 C18 H181 107.900 3.000
SC6 H182 C18 C26 109.470 3.000
SC6 H181 C18 C26 109.470 3.000
SC6 C27 C20 H201 109.470 3.000
SC6 C27 C20 H202 109.470 3.000
SC6 C27 C20 C26 111.000 3.000
SC6 H201 C20 H202 107.900 3.000
SC6 H201 C20 C26 109.470 3.000
SC6 H202 C20 C26 109.470 3.000
SC6 C20 C26 H26 108.340 3.000
SC6 C20 C26 O4 109.470 3.000
SC6 C20 C26 C18 109.470 3.000
SC6 H26 C26 O4 109.470 3.000
SC6 H26 C26 C18 108.340 3.000
SC6 O4 C26 C18 109.470 3.000
SC6 C26 O4 C31 120.000 3.000
SC6 O4 C31 C36 120.000 3.000
SC6 O4 C31 C32 120.000 3.000
SC6 C36 C31 C32 120.000 3.000
SC6 C31 C36 H36 120.000 3.000
SC6 C31 C36 C35 120.000 3.000
SC6 H36 C36 C35 120.000 3.000
SC6 C36 C35 H35 120.000 3.000
SC6 C36 C35 C34 120.000 3.000
SC6 H35 C35 C34 120.000 3.000
SC6 C35 C34 H34 120.000 3.000
SC6 C35 C34 C33 120.000 3.000
SC6 H34 C34 C33 120.000 3.000
SC6 C34 C33 H33 120.000 3.000
SC6 C34 C33 C32 120.000 3.000
SC6 H33 C33 C32 120.000 3.000
SC6 C33 C32 H32 120.000 3.000
SC6 C33 C32 C31 120.000 3.000
SC6 H32 C32 C31 120.000 3.000
SC6 C16 O3 HO3 109.470 3.000
SC6 C15 N2 HN2 118.500 3.000
SC6 C15 N2 C14 121.500 3.000
SC6 HN2 N2 C14 120.000 3.000
SC6 N2 C14 O2 123.000 3.000
SC6 N2 C14 C4 120.000 3.000
SC6 O2 C14 C4 120.500 3.000
SC6 C14 C4 C3 120.000 3.000
SC6 C14 C4 C5 120.000 3.000
SC6 C3 C4 C5 120.000 3.000
SC6 C4 C3 H3 120.000 3.000
SC6 C4 C3 C2 120.000 3.000
SC6 H3 C3 C2 120.000 3.000
SC6 C3 C2 C30 120.000 3.000
SC6 C3 C2 C1 120.000 3.000
SC6 C30 C2 C1 120.000 3.000
SC6 C2 C30 H303 109.470 3.000
SC6 C2 C30 H302 109.470 3.000
SC6 C2 C30 H301 109.470 3.000
SC6 H303 C30 H302 109.470 3.000
SC6 H303 C30 H301 109.470 3.000
SC6 H302 C30 H301 109.470 3.000
SC6 C4 C5 H5 120.000 3.000
SC6 C4 C5 C6 120.000 3.000
SC6 H5 C5 C6 120.000 3.000
SC6 C5 C6 C1 120.000 3.000
SC6 C5 C6 C7 120.000 3.000
SC6 C1 C6 C7 120.000 3.000
SC6 C6 C1 H1 120.000 3.000
SC6 C6 C1 C2 120.000 3.000
SC6 H1 C1 C2 120.000 3.000
SC6 C6 C7 O1 120.500 3.000
SC6 C6 C7 N1 120.000 3.000
SC6 O1 C7 N1 123.000 3.000
SC6 C7 N1 C11 121.000 3.000
SC6 C7 N1 C8 127.000 3.000
SC6 C11 N1 C8 112.000 3.000
SC6 N1 C11 H11 109.470 3.000
SC6 N1 C11 C12 105.000 3.000
SC6 N1 C11 C10 105.000 3.000
SC6 H11 C11 C12 108.340 3.000
SC6 H11 C11 C10 108.340 3.000
SC6 C12 C11 C10 109.470 3.000
SC6 C11 C12 H121 109.470 3.000
SC6 C11 C12 H122 109.470 3.000
SC6 C11 C12 O5 109.470 3.000
SC6 H121 C12 H122 107.900 3.000
SC6 H121 C12 O5 109.470 3.000
SC6 H122 C12 O5 109.470 3.000
SC6 C12 O5 C37 111.800 3.000
SC6 O5 C37 H373 109.470 3.000
SC6 O5 C37 H372 109.470 3.000
SC6 O5 C37 H371 109.470 3.000
SC6 H373 C37 H372 109.470 3.000
SC6 H373 C37 H371 109.470 3.000
SC6 H372 C37 H371 109.470 3.000
SC6 C11 C10 H101 109.470 3.000
SC6 C11 C10 H102 109.470 3.000
SC6 C11 C10 C9 111.000 3.000
SC6 H101 C10 H102 107.900 3.000
SC6 H101 C10 C9 109.470 3.000
SC6 H102 C10 C9 109.470 3.000
SC6 C10 C9 H91 109.470 3.000
SC6 C10 C9 H92 109.470 3.000
SC6 C10 C9 C8 111.000 3.000
SC6 H91 C9 H92 107.900 3.000
SC6 H91 C9 C8 109.470 3.000
SC6 H92 C9 C8 109.470 3.000
SC6 C9 C8 H82 109.470 3.000
SC6 C9 C8 H81 109.470 3.000
SC6 C9 C8 N1 105.000 3.000
SC6 H82 C8 H81 107.900 3.000
SC6 H82 C8 N1 109.470 3.000
SC6 H81 C8 N1 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
SC6 CONST_1 F1 C24 C23 C22 180.000 0.000 0
SC6 CONST_2 C24 C23 C22 C21 0.000 0.000 0
SC6 CONST_3 C23 C22 C21 C19 0.000 0.000 0
SC6 CONST_4 F1 C24 C25 C19 180.000 0.000 0
SC6 CONST_5 C24 C25 C19 C17 180.000 0.000 0
SC6 CONST_6 C25 C19 C21 C22 0.000 0.000 0
SC6 var_1 C25 C19 C17 C15 89.968 20.000 2
SC6 var_2 C19 C17 C15 N2 -64.955 20.000 3
SC6 var_3 C17 C15 C16 O3 54.963 20.000 3
SC6 var_4 C15 C16 C27 C20 -176.846 20.000 3
SC6 var_5 C16 C27 N3 C18 -150.000 20.000 3
SC6 var_6 C27 N3 C18 C26 0.000 20.000 3
SC6 var_7 C16 C27 C20 C26 150.000 20.000 3
SC6 var_8 C27 C20 C26 O4 -150.000 20.000 3
SC6 var_9 C20 C26 C18 N3 30.000 20.000 3
SC6 var_10 C20 C26 O4 C31 -156.352 20.000 1
SC6 var_11 C26 O4 C31 C36 174.314 20.000 1
SC6 CONST_7 O4 C31 C32 C33 180.000 0.000 0
SC6 CONST_8 O4 C31 C36 C35 180.000 0.000 0
SC6 CONST_9 C31 C36 C35 C34 0.000 0.000 0
SC6 CONST_10 C36 C35 C34 C33 0.000 0.000 0
SC6 CONST_11 C35 C34 C33 C32 0.000 0.000 0
SC6 CONST_12 C34 C33 C32 C31 0.000 0.000 0
SC6 var_12 C15 C16 O3 HO3 -59.970 20.000 1
SC6 var_13 C17 C15 N2 C14 84.914 20.000 3
SC6 CONST_13 C15 N2 C14 C4 180.000 0.000 0
SC6 var_14 N2 C14 C4 C5 -179.980 20.000 1
SC6 CONST_14 C14 C4 C3 C2 180.000 0.000 0
SC6 CONST_15 C4 C3 C2 C30 180.000 0.000 0
SC6 var_15 C3 C2 C30 H301 -89.989 20.000 1
SC6 CONST_16 C14 C4 C5 C6 180.000 0.000 0
SC6 CONST_17 C4 C5 C6 C7 180.000 0.000 0
SC6 CONST_18 C5 C6 C1 C2 0.000 0.000 0
SC6 CONST_19 C6 C1 C2 C3 0.000 0.000 0
SC6 var_16 C5 C6 C7 N1 -160.677 20.000 1
SC6 CONST_20 C6 C7 N1 C11 180.000 0.000 0
SC6 var_17 C7 N1 C8 C9 150.000 20.000 1
SC6 var_18 C7 N1 C11 C10 180.000 20.000 3
SC6 var_19 N1 C11 C12 O5 65.045 20.000 3
SC6 var_20 C11 C12 O5 C37 179.975 20.000 1
SC6 var_21 C12 O5 C37 H371 -60.044 20.000 1
SC6 var_22 N1 C11 C10 C9 30.000 20.000 3
SC6 var_23 C11 C10 C9 C8 -30.000 20.000 3
SC6 var_24 C10 C9 C8 N1 30.000 20.000 3
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
SC6 chir_01 C11 N1 C10 C12 positiv
SC6 chir_02 C15 N2 C16 C17 positiv
SC6 chir_03 C16 C15 O3 C27 positiv
SC6 chir_04 C26 C18 C20 O4 negativ
SC6 chir_05 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
SC6 plan-1 C1 0.020
SC6 plan-1 C2 0.020
SC6 plan-1 C6 0.020
SC6 plan-1 H1 0.020
SC6 plan-1 C3 0.020
SC6 plan-1 C4 0.020
SC6 plan-1 C5 0.020
SC6 plan-1 C30 0.020
SC6 plan-1 H3 0.020
SC6 plan-1 C14 0.020
SC6 plan-1 H5 0.020
SC6 plan-1 C7 0.020
SC6 plan-2 C7 0.020
SC6 plan-2 C6 0.020
SC6 plan-2 N1 0.020
SC6 plan-2 O1 0.020
SC6 plan-3 N1 0.020
SC6 plan-3 C7 0.020
SC6 plan-3 C8 0.020
SC6 plan-3 C11 0.020
SC6 plan-4 C14 0.020
SC6 plan-4 C4 0.020
SC6 plan-4 N2 0.020
SC6 plan-4 O2 0.020
SC6 plan-4 HN2 0.020
SC6 plan-5 N2 0.020
SC6 plan-5 C14 0.020
SC6 plan-5 C15 0.020
SC6 plan-5 HN2 0.020
SC6 plan-6 C19 0.020
SC6 plan-6 C17 0.020
SC6 plan-6 C21 0.020
SC6 plan-6 C25 0.020
SC6 plan-6 C22 0.020
SC6 plan-6 C23 0.020
SC6 plan-6 C24 0.020
SC6 plan-6 H21 0.020
SC6 plan-6 F2 0.020
SC6 plan-6 H23 0.020
SC6 plan-6 F1 0.020
SC6 plan-6 H25 0.020
SC6 plan-7 N3 0.020
SC6 plan-7 C18 0.020
SC6 plan-7 C27 0.020
SC6 plan-7 HN3 0.020
SC6 plan-8 C31 0.020
SC6 plan-8 O4 0.020
SC6 plan-8 C32 0.020
SC6 plan-8 C36 0.020
SC6 plan-8 C33 0.020
SC6 plan-8 C34 0.020
SC6 plan-8 C35 0.020
SC6 plan-8 H32 0.020
SC6 plan-8 H33 0.020
SC6 plan-8 H34 0.020
SC6 plan-8 H35 0.020
SC6 plan-8 H36 0.020
# ------------------------------------------------------
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