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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
SS5 SS5 '(2S)-1-[3-(CYCLOHEXYLMETHOXY)PHENYL]' non-polymer 69 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SS5
#
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
SS5 N12 N NH2 0.000 0.000 0.000 0.000
SS5 H121 H H 0.000 0.070 0.851 0.545
SS5 H122 H H 0.000 0.581 -0.794 0.242
SS5 C9 C CH1 0.000 -0.934 -0.082 -1.130
SS5 H9 H H 0.000 -1.470 0.872 -1.232
SS5 C7 C CH2 0.000 -0.156 -0.370 -2.416
SS5 H7C1 H H 0.000 -0.857 -0.519 -3.240
SS5 H7C2 H H 0.000 0.445 -1.272 -2.283
SS5 C1 C CR6 0.000 0.747 0.796 -2.728
SS5 C6 C CR16 0.000 0.288 1.832 -3.519
SS5 H6 H H 0.000 -0.722 1.809 -3.910
SS5 C5 C CR6 0.000 1.122 2.902 -3.811
SS5 O8 O O2 0.000 0.672 3.922 -4.587
SS5 C29 C CH2 0.000 1.585 4.991 -4.846
SS5 H291 H H 0.000 2.468 4.599 -5.356
SS5 H292 H H 0.000 1.885 5.449 -3.901
SS5 C30 C CH1 0.000 0.906 6.039 -5.730
SS5 H30 H H 0.000 -0.030 6.367 -5.257
SS5 C35 C CH2 0.000 0.600 5.429 -7.099
SS5 H351 H H 0.000 -0.063 4.570 -6.974
SS5 H352 H H 0.000 1.531 5.103 -7.569
SS5 C34 C CH2 0.000 -0.080 6.476 -7.984
SS5 H341 H H 0.000 -1.010 6.800 -7.514
SS5 H342 H H 0.000 -0.299 6.040 -8.960
SS5 C33 C CH2 0.000 0.852 7.678 -8.158
SS5 H331 H H 0.000 0.368 8.424 -8.790
SS5 H332 H H 0.000 1.782 7.352 -8.629
SS5 C32 C CH2 0.000 1.159 8.288 -6.789
SS5 H321 H H 0.000 0.228 8.614 -6.320
SS5 H322 H H 0.000 1.822 9.146 -6.913
SS5 C31 C CH2 0.000 1.837 7.240 -5.904
SS5 H312 H H 0.000 2.057 7.677 -4.927
SS5 H311 H H 0.000 2.769 6.916 -6.373
SS5 C4 C CR16 0.000 2.413 2.929 -3.307
SS5 H4 H H 0.000 3.065 3.763 -3.532
SS5 C3 C CR16 0.000 2.868 1.890 -2.517
SS5 H3 H H 0.000 3.877 1.910 -2.125
SS5 C2 C CR16 0.000 2.036 0.825 -2.228
SS5 H2 H H 0.000 2.393 0.012 -1.608
SS5 C10 C CH2 0.000 -1.941 -1.207 -0.881
SS5 H101 H H 0.000 -1.404 -2.140 -0.692
SS5 H102 H H 0.000 -2.578 -1.327 -1.759
SS5 O11 O O2 0.000 -2.747 -0.882 0.253
SS5 C13 C CR6 0.000 -3.697 -1.783 0.613
SS5 C18 C CR16 0.000 -4.518 -1.542 1.708
SS5 H18 H H 0.000 -4.412 -0.637 2.292
SS5 C17 C CR6 0.000 -5.483 -2.497 2.035
SS5 C16 C CR16 0.000 -5.580 -3.652 1.262
SS5 H16 H H 0.000 -6.322 -4.401 1.508
SS5 N15 N NRD6 0.000 -4.778 -3.843 0.235
SS5 C14 C CR16 0.000 -3.858 -2.961 -0.105
SS5 H14 H H 0.000 -3.219 -3.158 -0.957
SS5 C24 C CR6 0.000 -6.389 -2.287 3.191
SS5 C19 C CR16 0.000 -6.280 -1.122 3.960
SS5 H19 H H 0.000 -5.534 -0.379 3.705
SS5 C23 C CR16 0.000 -7.339 -3.245 3.507
SS5 H23 H H 0.000 -7.423 -4.147 2.914
SS5 C22 C CR56 0.000 -8.188 -3.038 4.599
SS5 C27 C CR5 0.000 -9.270 -3.810 5.201
SS5 C28 C CH3 0.000 -9.771 -5.152 4.731
SS5 H283 H H 0.000 -10.801 -5.244 4.960
SS5 H282 H H 0.000 -9.633 -5.234 3.684
SS5 H281 H H 0.000 -9.231 -5.921 5.219
SS5 N26 N NRD5 0.000 -9.724 -3.134 6.217
SS5 N25 N NR15 0.000 -9.016 -1.935 6.350
SS5 H25 H H 0.000 -9.182 -1.214 7.082
SS5 C21 C CR56 0.000 -8.068 -1.860 5.364
SS5 C20 C CR16 0.000 -7.104 -0.912 5.025
SS5 H20 H H 0.000 -7.010 -0.006 5.611
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
SS5 N12 n/a C9 START
SS5 H121 N12 . .
SS5 H122 N12 . .
SS5 C9 N12 C10 .
SS5 H9 C9 . .
SS5 C7 C9 C1 .
SS5 H7C1 C7 . .
SS5 H7C2 C7 . .
SS5 C1 C7 C6 .
SS5 C6 C1 C5 .
SS5 H6 C6 . .
SS5 C5 C6 C4 .
SS5 O8 C5 C29 .
SS5 C29 O8 C30 .
SS5 H291 C29 . .
SS5 H292 C29 . .
SS5 C30 C29 C35 .
SS5 H30 C30 . .
SS5 C35 C30 C34 .
SS5 H351 C35 . .
SS5 H352 C35 . .
SS5 C34 C35 C33 .
SS5 H341 C34 . .
SS5 H342 C34 . .
SS5 C33 C34 C32 .
SS5 H331 C33 . .
SS5 H332 C33 . .
SS5 C32 C33 C31 .
SS5 H321 C32 . .
SS5 H322 C32 . .
SS5 C31 C32 H311 .
SS5 H312 C31 . .
SS5 H311 C31 . .
SS5 C4 C5 C3 .
SS5 H4 C4 . .
SS5 C3 C4 C2 .
SS5 H3 C3 . .
SS5 C2 C3 H2 .
SS5 H2 C2 . .
SS5 C10 C9 O11 .
SS5 H101 C10 . .
SS5 H102 C10 . .
SS5 O11 C10 C13 .
SS5 C13 O11 C18 .
SS5 C18 C13 C17 .
SS5 H18 C18 . .
SS5 C17 C18 C24 .
SS5 C16 C17 N15 .
SS5 H16 C16 . .
SS5 N15 C16 C14 .
SS5 C14 N15 H14 .
SS5 H14 C14 . .
SS5 C24 C17 C23 .
SS5 C19 C24 H19 .
SS5 H19 C19 . .
SS5 C23 C24 C22 .
SS5 H23 C23 . .
SS5 C22 C23 C27 .
SS5 C27 C22 N26 .
SS5 C28 C27 H281 .
SS5 H283 C28 . .
SS5 H282 C28 . .
SS5 H281 C28 . .
SS5 N26 C27 N25 .
SS5 N25 N26 C21 .
SS5 H25 N25 . .
SS5 C21 N25 C20 .
SS5 C20 C21 H20 .
SS5 H20 C20 . END
SS5 C1 C2 . ADD
SS5 C13 C14 . ADD
SS5 C19 C20 . ADD
SS5 C21 C22 . ADD
SS5 C30 C31 . 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
SS5 C1 C2 single 1.390 0.020
SS5 C2 C3 double 1.390 0.020
SS5 C3 C4 single 1.390 0.020
SS5 C4 C5 double 1.390 0.020
SS5 C6 C1 double 1.390 0.020
SS5 C5 C6 single 1.390 0.020
SS5 C1 C7 single 1.511 0.020
SS5 O8 C5 single 1.370 0.020
SS5 C7 C9 single 1.524 0.020
SS5 C10 C9 single 1.524 0.020
SS5 O11 C10 single 1.426 0.020
SS5 C9 N12 single 1.450 0.020
SS5 C13 O11 single 1.370 0.020
SS5 C13 C14 single 1.390 0.020
SS5 C14 N15 double 1.337 0.020
SS5 N15 C16 single 1.337 0.020
SS5 C16 C17 double 1.390 0.020
SS5 C18 C13 double 1.390 0.020
SS5 C17 C18 single 1.390 0.020
SS5 C19 C20 double 1.390 0.020
SS5 C20 C21 single 1.390 0.020
SS5 C21 C22 double 1.490 0.020
SS5 C22 C23 single 1.390 0.020
SS5 C24 C17 single 1.487 0.020
SS5 C19 C24 single 1.390 0.020
SS5 C23 C24 double 1.390 0.020
SS5 C21 N25 single 1.340 0.020
SS5 N25 N26 single 1.402 0.020
SS5 C27 C22 single 1.490 0.020
SS5 N26 C27 double 1.350 0.020
SS5 C28 C27 single 1.506 0.020
SS5 C29 O8 single 1.426 0.020
SS5 C30 C29 single 1.524 0.020
SS5 C30 C31 single 1.524 0.020
SS5 C31 C32 single 1.524 0.020
SS5 C32 C33 single 1.524 0.020
SS5 C33 C34 single 1.524 0.020
SS5 C35 C30 single 1.524 0.020
SS5 C34 C35 single 1.524 0.020
SS5 H2 C2 single 1.083 0.020
SS5 H6 C6 single 1.083 0.020
SS5 H7C1 C7 single 1.092 0.020
SS5 H7C2 C7 single 1.092 0.020
SS5 H3 C3 single 1.083 0.020
SS5 H4 C4 single 1.083 0.020
SS5 H9 C9 single 1.099 0.020
SS5 H291 C29 single 1.092 0.020
SS5 H292 C29 single 1.092 0.020
SS5 H101 C10 single 1.092 0.020
SS5 H102 C10 single 1.092 0.020
SS5 H121 N12 single 1.010 0.020
SS5 H122 N12 single 1.010 0.020
SS5 H14 C14 single 1.083 0.020
SS5 H18 C18 single 1.083 0.020
SS5 H16 C16 single 1.083 0.020
SS5 H19 C19 single 1.083 0.020
SS5 H20 C20 single 1.083 0.020
SS5 H25 N25 single 1.040 0.020
SS5 H23 C23 single 1.083 0.020
SS5 H281 C28 single 1.059 0.020
SS5 H282 C28 single 1.059 0.020
SS5 H283 C28 single 1.059 0.020
SS5 H30 C30 single 1.099 0.020
SS5 H311 C31 single 1.092 0.020
SS5 H312 C31 single 1.092 0.020
SS5 H351 C35 single 1.092 0.020
SS5 H352 C35 single 1.092 0.020
SS5 H321 C32 single 1.092 0.020
SS5 H322 C32 single 1.092 0.020
SS5 H331 C33 single 1.092 0.020
SS5 H332 C33 single 1.092 0.020
SS5 H341 C34 single 1.092 0.020
SS5 H342 C34 single 1.092 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
SS5 H121 N12 H122 120.000 3.000
SS5 H121 N12 C9 120.000 3.000
SS5 H122 N12 C9 120.000 3.000
SS5 N12 C9 H9 109.470 3.000
SS5 N12 C9 C7 109.470 3.000
SS5 N12 C9 C10 109.470 3.000
SS5 H9 C9 C7 108.340 3.000
SS5 H9 C9 C10 108.340 3.000
SS5 C7 C9 C10 109.470 3.000
SS5 C9 C7 H7C1 109.470 3.000
SS5 C9 C7 H7C2 109.470 3.000
SS5 C9 C7 C1 109.470 3.000
SS5 H7C1 C7 H7C2 107.900 3.000
SS5 H7C1 C7 C1 109.470 3.000
SS5 H7C2 C7 C1 109.470 3.000
SS5 C7 C1 C6 120.000 3.000
SS5 C7 C1 C2 120.000 3.000
SS5 C6 C1 C2 120.000 3.000
SS5 C1 C6 H6 120.000 3.000
SS5 C1 C6 C5 120.000 3.000
SS5 H6 C6 C5 120.000 3.000
SS5 C6 C5 O8 120.000 3.000
SS5 C6 C5 C4 120.000 3.000
SS5 O8 C5 C4 120.000 3.000
SS5 C5 O8 C29 120.000 3.000
SS5 O8 C29 H291 109.470 3.000
SS5 O8 C29 H292 109.470 3.000
SS5 O8 C29 C30 109.470 3.000
SS5 H291 C29 H292 107.900 3.000
SS5 H291 C29 C30 109.470 3.000
SS5 H292 C29 C30 109.470 3.000
SS5 C29 C30 H30 108.340 3.000
SS5 C29 C30 C35 109.470 3.000
SS5 C29 C30 C31 109.470 3.000
SS5 H30 C30 C35 108.340 3.000
SS5 H30 C30 C31 108.340 3.000
SS5 C35 C30 C31 109.470 3.000
SS5 C30 C35 H351 109.470 3.000
SS5 C30 C35 H352 109.470 3.000
SS5 C30 C35 C34 111.000 3.000
SS5 H351 C35 H352 107.900 3.000
SS5 H351 C35 C34 109.470 3.000
SS5 H352 C35 C34 109.470 3.000
SS5 C35 C34 H341 109.470 3.000
SS5 C35 C34 H342 109.470 3.000
SS5 C35 C34 C33 111.000 3.000
SS5 H341 C34 H342 107.900 3.000
SS5 H341 C34 C33 109.470 3.000
SS5 H342 C34 C33 109.470 3.000
SS5 C34 C33 H331 109.470 3.000
SS5 C34 C33 H332 109.470 3.000
SS5 C34 C33 C32 111.000 3.000
SS5 H331 C33 H332 107.900 3.000
SS5 H331 C33 C32 109.470 3.000
SS5 H332 C33 C32 109.470 3.000
SS5 C33 C32 H321 109.470 3.000
SS5 C33 C32 H322 109.470 3.000
SS5 C33 C32 C31 111.000 3.000
SS5 H321 C32 H322 107.900 3.000
SS5 H321 C32 C31 109.470 3.000
SS5 H322 C32 C31 109.470 3.000
SS5 C32 C31 H312 109.470 3.000
SS5 C32 C31 H311 109.470 3.000
SS5 C32 C31 C30 111.000 3.000
SS5 H312 C31 H311 107.900 3.000
SS5 H312 C31 C30 109.470 3.000
SS5 H311 C31 C30 109.470 3.000
SS5 C5 C4 H4 120.000 3.000
SS5 C5 C4 C3 120.000 3.000
SS5 H4 C4 C3 120.000 3.000
SS5 C4 C3 H3 120.000 3.000
SS5 C4 C3 C2 120.000 3.000
SS5 H3 C3 C2 120.000 3.000
SS5 C3 C2 H2 120.000 3.000
SS5 C3 C2 C1 120.000 3.000
SS5 H2 C2 C1 120.000 3.000
SS5 C9 C10 H101 109.470 3.000
SS5 C9 C10 H102 109.470 3.000
SS5 C9 C10 O11 109.470 3.000
SS5 H101 C10 H102 107.900 3.000
SS5 H101 C10 O11 109.470 3.000
SS5 H102 C10 O11 109.470 3.000
SS5 C10 O11 C13 120.000 3.000
SS5 O11 C13 C18 120.000 3.000
SS5 O11 C13 C14 120.000 3.000
SS5 C18 C13 C14 120.000 3.000
SS5 C13 C18 H18 120.000 3.000
SS5 C13 C18 C17 120.000 3.000
SS5 H18 C18 C17 120.000 3.000
SS5 C18 C17 C16 120.000 3.000
SS5 C18 C17 C24 120.000 3.000
SS5 C16 C17 C24 120.000 3.000
SS5 C17 C16 H16 120.000 3.000
SS5 C17 C16 N15 120.000 3.000
SS5 H16 C16 N15 120.000 3.000
SS5 C16 N15 C14 120.000 3.000
SS5 N15 C14 H14 120.000 3.000
SS5 N15 C14 C13 120.000 3.000
SS5 H14 C14 C13 120.000 3.000
SS5 C17 C24 C19 120.000 3.000
SS5 C17 C24 C23 120.000 3.000
SS5 C19 C24 C23 120.000 3.000
SS5 C24 C19 H19 120.000 3.000
SS5 C24 C19 C20 120.000 3.000
SS5 H19 C19 C20 120.000 3.000
SS5 C24 C23 H23 120.000 3.000
SS5 C24 C23 C22 120.000 3.000
SS5 H23 C23 C22 120.000 3.000
SS5 C23 C22 C27 126.000 3.000
SS5 C23 C22 C21 120.000 3.000
SS5 C27 C22 C21 108.000 3.000
SS5 C22 C27 C28 108.000 3.000
SS5 C22 C27 N26 108.000 3.000
SS5 C28 C27 N26 126.000 3.000
SS5 C27 C28 H283 109.470 3.000
SS5 C27 C28 H282 109.470 3.000
SS5 C27 C28 H281 109.470 3.000
SS5 H283 C28 H282 109.470 3.000
SS5 H283 C28 H281 109.470 3.000
SS5 H282 C28 H281 109.470 3.000
SS5 C27 N26 N25 108.000 3.000
SS5 N26 N25 H25 108.000 3.000
SS5 N26 N25 C21 108.000 3.000
SS5 H25 N25 C21 126.000 3.000
SS5 N25 C21 C20 132.000 3.000
SS5 N25 C21 C22 108.000 3.000
SS5 C20 C21 C22 120.000 3.000
SS5 C21 C20 H20 120.000 3.000
SS5 C21 C20 C19 120.000 3.000
SS5 H20 C20 C19 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
SS5 var_1 H122 N12 C9 C10 59.982 20.000 1
SS5 var_2 N12 C9 C7 C1 -64.960 20.000 3
SS5 var_3 C9 C7 C1 C6 -90.288 20.000 2
SS5 CONST_1 C7 C1 C2 C3 180.000 0.000 0
SS5 CONST_2 C7 C1 C6 C5 180.000 0.000 0
SS5 CONST_3 C1 C6 C5 C4 0.000 0.000 0
SS5 var_4 C6 C5 O8 C29 179.957 20.000 1
SS5 var_5 C5 O8 C29 C30 179.994 20.000 1
SS5 var_6 O8 C29 C30 C35 -65.027 20.000 3
SS5 var_7 C29 C30 C31 C32 180.000 20.000 3
SS5 var_8 C29 C30 C35 C34 180.000 20.000 3
SS5 var_9 C30 C35 C34 C33 60.000 20.000 3
SS5 var_10 C35 C34 C33 C32 -60.000 20.000 3
SS5 var_11 C34 C33 C32 C31 60.000 20.000 3
SS5 var_12 C33 C32 C31 C30 -60.000 20.000 3
SS5 CONST_4 C6 C5 C4 C3 0.000 0.000 0
SS5 CONST_5 C5 C4 C3 C2 0.000 0.000 0
SS5 CONST_6 C4 C3 C2 C1 0.000 0.000 0
SS5 var_13 N12 C9 C10 O11 65.002 20.000 3
SS5 var_14 C9 C10 O11 C13 -179.943 20.000 1
SS5 var_15 C10 O11 C13 C18 179.729 20.000 1
SS5 CONST_7 O11 C13 C14 N15 180.000 0.000 0
SS5 CONST_8 O11 C13 C18 C17 180.000 0.000 0
SS5 CONST_9 C13 C18 C17 C24 180.000 0.000 0
SS5 CONST_10 C18 C17 C16 N15 0.000 0.000 0
SS5 CONST_11 C17 C16 N15 C14 0.000 0.000 0
SS5 CONST_12 C16 N15 C14 C13 0.000 0.000 0
SS5 CONST_13 C18 C17 C24 C23 180.000 0.000 0
SS5 CONST_14 C17 C24 C19 C20 180.000 0.000 0
SS5 CONST_15 C24 C19 C20 C21 0.000 0.000 0
SS5 CONST_16 C17 C24 C23 C22 180.000 0.000 0
SS5 CONST_17 C24 C23 C22 C27 180.000 0.000 0
SS5 CONST_18 C23 C22 C27 N26 180.000 0.000 0
SS5 var_16 C22 C27 C28 H281 90.022 20.000 1
SS5 CONST_19 C22 C27 N26 N25 0.000 0.000 0
SS5 CONST_20 C27 N26 N25 C21 0.000 0.000 0
SS5 CONST_21 N26 N25 C21 C20 180.000 0.000 0
SS5 CONST_22 N25 C21 C22 C23 180.000 0.000 0
SS5 CONST_23 N25 C21 C20 C19 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
SS5 chir_01 C9 C7 C10 N12 negativ
SS5 chir_02 C30 C29 C31 C35 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
SS5 plan-1 C1 0.020
SS5 plan-1 C2 0.020
SS5 plan-1 C6 0.020
SS5 plan-1 C7 0.020
SS5 plan-1 C3 0.020
SS5 plan-1 C4 0.020
SS5 plan-1 C5 0.020
SS5 plan-1 H2 0.020
SS5 plan-1 H3 0.020
SS5 plan-1 H4 0.020
SS5 plan-1 O8 0.020
SS5 plan-1 H6 0.020
SS5 plan-2 N12 0.020
SS5 plan-2 C9 0.020
SS5 plan-2 H121 0.020
SS5 plan-2 H122 0.020
SS5 plan-3 C13 0.020
SS5 plan-3 O11 0.020
SS5 plan-3 C14 0.020
SS5 plan-3 C18 0.020
SS5 plan-3 N15 0.020
SS5 plan-3 C16 0.020
SS5 plan-3 C17 0.020
SS5 plan-3 H14 0.020
SS5 plan-3 H16 0.020
SS5 plan-3 C24 0.020
SS5 plan-3 H18 0.020
SS5 plan-4 C19 0.020
SS5 plan-4 C20 0.020
SS5 plan-4 C24 0.020
SS5 plan-4 H19 0.020
SS5 plan-4 C23 0.020
SS5 plan-4 C21 0.020
SS5 plan-4 H20 0.020
SS5 plan-4 C22 0.020
SS5 plan-4 N25 0.020
SS5 plan-4 N26 0.020
SS5 plan-4 C27 0.020
SS5 plan-4 H23 0.020
SS5 plan-4 C17 0.020
SS5 plan-4 H25 0.020
SS5 plan-4 C28 0.020
# ------------------------------------------------------
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