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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
CS5 CS5 '"N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-' non-polymer 83 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CS5
#
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
CS5 F1 F F 0.000 0.000 0.000 0.000
CS5 C25 C CR6 0.000 -0.710 -1.133 0.195
CS5 C24 C CR16 0.000 -0.433 -2.261 -0.557
CS5 H24 H H 0.000 0.353 -2.237 -1.302
CS5 C23 C CR6 0.000 -1.162 -3.421 -0.356
CS5 F2 F F 0.000 -0.892 -4.524 -1.089
CS5 C22 C CR16 0.000 -2.166 -3.452 0.598
CS5 H22 H H 0.000 -2.735 -4.359 0.755
CS5 C26 C CR16 0.000 -1.718 -1.164 1.144
CS5 H26 H H 0.000 -1.940 -0.278 1.727
CS5 C21 C CR6 0.000 -2.440 -2.325 1.348
CS5 C17 C CH2 0.000 -3.533 -2.358 2.386
CS5 H171 H H 0.000 -3.289 -1.665 3.193
CS5 H172 H H 0.000 -3.619 -3.369 2.790
CS5 C15 C CH1 0.000 -4.859 -1.949 1.743
CS5 H15 H H 0.000 -5.060 -2.592 0.874
CS5 C16 C CH1 0.000 -5.989 -2.103 2.763
CS5 H16 H H 0.000 -6.926 -1.725 2.331
CS5 C18 C CH2 0.000 -6.154 -3.581 3.123
CS5 H181 H H 0.000 -5.254 -3.933 3.632
CS5 H182 H H 0.000 -6.306 -4.163 2.211
CS5 N3 N NH1 0.000 -7.314 -3.744 4.009
CS5 HN3 H H 0.000 -7.904 -2.987 4.323
CS5 C19 C CH2 0.000 -7.502 -5.153 4.377
CS5 H191 H H 0.000 -6.612 -5.516 4.894
CS5 H192 H H 0.000 -7.664 -5.746 3.474
CS5 C20 C CR6 0.000 -8.698 -5.280 5.283
CS5 C31 C CR16 0.000 -9.953 -5.493 4.746
CS5 H31 H H 0.000 -10.078 -5.563 3.672
CS5 C30 C CR6 0.000 -11.053 -5.615 5.581
CS5 O4 O O2 0.000 -12.288 -5.830 5.055
CS5 C32 C CH3 0.000 -13.376 -5.940 5.976
CS5 H323 H H 0.000 -13.456 -5.045 6.536
CS5 H322 H H 0.000 -14.276 -6.103 5.442
CS5 H321 H H 0.000 -13.203 -6.753 6.632
CS5 C29 C CR16 0.000 -10.893 -5.513 6.955
CS5 H29 H H 0.000 -11.751 -5.604 7.609
CS5 C28 C CR16 0.000 -9.636 -5.295 7.488
CS5 H28 H H 0.000 -9.510 -5.216 8.561
CS5 C27 C CR16 0.000 -8.541 -5.179 6.654
CS5 H27 H H 0.000 -7.557 -5.008 7.074
CS5 O3 O OH1 0.000 -5.673 -1.358 3.941
CS5 HO3 H H 0.000 -4.848 -1.691 4.320
CS5 N2 N NH1 0.000 -4.781 -0.552 1.309
CS5 HN2 H H 0.000 -5.122 0.184 1.910
CS5 C14 C C 0.000 -4.253 -0.249 0.107
CS5 O2 O O 0.000 -3.842 -1.134 -0.618
CS5 C4 C CR6 0.000 -4.174 1.161 -0.332
CS5 C3 C CR16 0.000 -4.645 2.181 0.499
CS5 H3 H H 0.000 -5.070 1.937 1.465
CS5 C2 C CR6 0.000 -4.571 3.497 0.092
CS5 C33 C CH3 0.000 -5.081 4.591 0.994
CS5 H333 H H 0.000 -4.971 4.296 2.005
CS5 H332 H H 0.000 -4.527 5.478 0.823
CS5 H331 H H 0.000 -6.105 4.769 0.789
CS5 C5 C CR16 0.000 -3.628 1.476 -1.574
CS5 H5 H H 0.000 -3.261 0.690 -2.222
CS5 C6 C CR6 0.000 -3.556 2.808 -1.979
CS5 C1 C CR16 0.000 -4.031 3.816 -1.138
CS5 H1 H H 0.000 -3.976 4.852 -1.451
CS5 C7 C C 0.000 -2.980 3.152 -3.296
CS5 O1 O O 0.000 -1.938 2.638 -3.656
CS5 N1 N N 0.000 -3.608 4.034 -4.098
CS5 C11 C CH2 0.000 -4.792 4.749 -3.614
CS5 H111 H H 0.000 -5.241 4.192 -2.790
CS5 H112 H H 0.000 -5.516 4.845 -4.426
CS5 C12 C CH2 0.000 -4.383 6.141 -3.127
CS5 H121 H H 0.000 -4.021 6.730 -3.972
CS5 H122 H H 0.000 -3.588 6.047 -2.384
CS5 C13 C CH3 0.000 -5.591 6.837 -2.498
CS5 H133 H H 0.000 -5.944 6.266 -1.677
CS5 H132 H H 0.000 -5.312 7.802 -2.160
CS5 H131 H H 0.000 -6.364 6.929 -3.218
CS5 C8 C CH2 0.000 -3.108 4.278 -5.453
CS5 H81 H H 0.000 -2.026 4.129 -5.475
CS5 H82 H H 0.000 -3.339 5.304 -5.746
CS5 C9 C CH2 0.000 -3.777 3.305 -6.426
CS5 H91 H H 0.000 -4.859 3.455 -6.404
CS5 H92 H H 0.000 -3.547 2.279 -6.132
CS5 C10 C CH3 0.000 -3.255 3.561 -7.842
CS5 H103 H H 0.000 -2.205 3.416 -7.867
CS5 H102 H H 0.000 -3.717 2.889 -8.520
CS5 H101 H H 0.000 -3.478 4.557 -8.131
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
CS5 F1 n/a C25 START
CS5 C25 F1 C26 .
CS5 C24 C25 C23 .
CS5 H24 C24 . .
CS5 C23 C24 C22 .
CS5 F2 C23 . .
CS5 C22 C23 H22 .
CS5 H22 C22 . .
CS5 C26 C25 C21 .
CS5 H26 C26 . .
CS5 C21 C26 C17 .
CS5 C17 C21 C15 .
CS5 H171 C17 . .
CS5 H172 C17 . .
CS5 C15 C17 N2 .
CS5 H15 C15 . .
CS5 C16 C15 O3 .
CS5 H16 C16 . .
CS5 C18 C16 N3 .
CS5 H181 C18 . .
CS5 H182 C18 . .
CS5 N3 C18 C19 .
CS5 HN3 N3 . .
CS5 C19 N3 C20 .
CS5 H191 C19 . .
CS5 H192 C19 . .
CS5 C20 C19 C31 .
CS5 C31 C20 C30 .
CS5 H31 C31 . .
CS5 C30 C31 C29 .
CS5 O4 C30 C32 .
CS5 C32 O4 H321 .
CS5 H323 C32 . .
CS5 H322 C32 . .
CS5 H321 C32 . .
CS5 C29 C30 C28 .
CS5 H29 C29 . .
CS5 C28 C29 C27 .
CS5 H28 C28 . .
CS5 C27 C28 H27 .
CS5 H27 C27 . .
CS5 O3 C16 HO3 .
CS5 HO3 O3 . .
CS5 N2 C15 C14 .
CS5 HN2 N2 . .
CS5 C14 N2 C4 .
CS5 O2 C14 . .
CS5 C4 C14 C5 .
CS5 C3 C4 C2 .
CS5 H3 C3 . .
CS5 C2 C3 C33 .
CS5 C33 C2 H331 .
CS5 H333 C33 . .
CS5 H332 C33 . .
CS5 H331 C33 . .
CS5 C5 C4 C6 .
CS5 H5 C5 . .
CS5 C6 C5 C7 .
CS5 C1 C6 H1 .
CS5 H1 C1 . .
CS5 C7 C6 N1 .
CS5 O1 C7 . .
CS5 N1 C7 C8 .
CS5 C11 N1 C12 .
CS5 H111 C11 . .
CS5 H112 C11 . .
CS5 C12 C11 C13 .
CS5 H121 C12 . .
CS5 H122 C12 . .
CS5 C13 C12 H131 .
CS5 H133 C13 . .
CS5 H132 C13 . .
CS5 H131 C13 . .
CS5 C8 N1 C9 .
CS5 H81 C8 . .
CS5 H82 C8 . .
CS5 C9 C8 C10 .
CS5 H91 C9 . .
CS5 H92 C9 . .
CS5 C10 C9 H101 .
CS5 H103 C10 . .
CS5 H102 C10 . .
CS5 H101 C10 . END
CS5 C1 C2 . ADD
CS5 C20 C27 . ADD
CS5 C21 C22 . 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
CS5 C1 C6 single 1.390 0.020
CS5 C1 C2 double 1.390 0.020
CS5 H1 C1 single 1.083 0.020
CS5 C2 C3 single 1.390 0.020
CS5 C33 C2 single 1.506 0.020
CS5 C3 C4 double 1.390 0.020
CS5 H3 C3 single 1.083 0.020
CS5 C5 C4 single 1.390 0.020
CS5 C4 C14 single 1.500 0.020
CS5 C6 C5 double 1.390 0.020
CS5 H5 C5 single 1.083 0.020
CS5 C7 C6 single 1.500 0.020
CS5 N1 C7 single 1.330 0.020
CS5 O1 C7 double 1.220 0.020
CS5 C8 N1 single 1.455 0.020
CS5 C11 N1 single 1.455 0.020
CS5 C9 C8 single 1.524 0.020
CS5 H81 C8 single 1.092 0.020
CS5 H82 C8 single 1.092 0.020
CS5 C10 C9 single 1.513 0.020
CS5 H91 C9 single 1.092 0.020
CS5 H92 C9 single 1.092 0.020
CS5 H101 C10 single 1.059 0.020
CS5 H102 C10 single 1.059 0.020
CS5 H103 C10 single 1.059 0.020
CS5 C12 C11 single 1.524 0.020
CS5 H111 C11 single 1.092 0.020
CS5 H112 C11 single 1.092 0.020
CS5 C13 C12 single 1.513 0.020
CS5 H121 C12 single 1.092 0.020
CS5 H122 C12 single 1.092 0.020
CS5 H131 C13 single 1.059 0.020
CS5 H132 C13 single 1.059 0.020
CS5 H133 C13 single 1.059 0.020
CS5 C14 N2 single 1.330 0.020
CS5 O2 C14 double 1.220 0.020
CS5 N2 C15 single 1.450 0.020
CS5 HN2 N2 single 1.010 0.020
CS5 C15 C17 single 1.524 0.020
CS5 C16 C15 single 1.524 0.020
CS5 H15 C15 single 1.099 0.020
CS5 O3 C16 single 1.432 0.020
CS5 C18 C16 single 1.524 0.020
CS5 H16 C16 single 1.099 0.020
CS5 C17 C21 single 1.511 0.020
CS5 H171 C17 single 1.092 0.020
CS5 H172 C17 single 1.092 0.020
CS5 HO3 O3 single 0.967 0.020
CS5 N3 C18 single 1.450 0.020
CS5 H181 C18 single 1.092 0.020
CS5 H182 C18 single 1.092 0.020
CS5 C19 N3 single 1.450 0.020
CS5 HN3 N3 single 1.010 0.020
CS5 C20 C19 single 1.511 0.020
CS5 H191 C19 single 1.092 0.020
CS5 H192 C19 single 1.092 0.020
CS5 C31 C20 double 1.390 0.020
CS5 C20 C27 single 1.390 0.020
CS5 C21 C26 double 1.390 0.020
CS5 C21 C22 single 1.390 0.020
CS5 C22 C23 double 1.390 0.020
CS5 H22 C22 single 1.083 0.020
CS5 C23 C24 single 1.390 0.020
CS5 F2 C23 single 1.345 0.020
CS5 C24 C25 double 1.390 0.020
CS5 H24 C24 single 1.083 0.020
CS5 C25 F1 single 1.345 0.020
CS5 C26 C25 single 1.390 0.020
CS5 H26 C26 single 1.083 0.020
CS5 C27 C28 double 1.390 0.020
CS5 H27 C27 single 1.083 0.020
CS5 C28 C29 single 1.390 0.020
CS5 H28 C28 single 1.083 0.020
CS5 C29 C30 double 1.390 0.020
CS5 H29 C29 single 1.083 0.020
CS5 O4 C30 single 1.370 0.020
CS5 C30 C31 single 1.390 0.020
CS5 H31 C31 single 1.083 0.020
CS5 C32 O4 single 1.426 0.020
CS5 H321 C32 single 1.059 0.020
CS5 H322 C32 single 1.059 0.020
CS5 H323 C32 single 1.059 0.020
CS5 H331 C33 single 1.059 0.020
CS5 H332 C33 single 1.059 0.020
CS5 H333 C33 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
CS5 F1 C25 C24 120.000 3.000
CS5 F1 C25 C26 120.000 3.000
CS5 C24 C25 C26 120.000 3.000
CS5 C25 C24 H24 120.000 3.000
CS5 C25 C24 C23 120.000 3.000
CS5 H24 C24 C23 120.000 3.000
CS5 C24 C23 F2 120.000 3.000
CS5 C24 C23 C22 120.000 3.000
CS5 F2 C23 C22 120.000 3.000
CS5 C23 C22 H22 120.000 3.000
CS5 C23 C22 C21 120.000 3.000
CS5 H22 C22 C21 120.000 3.000
CS5 C25 C26 H26 120.000 3.000
CS5 C25 C26 C21 120.000 3.000
CS5 H26 C26 C21 120.000 3.000
CS5 C26 C21 C17 120.000 3.000
CS5 C26 C21 C22 120.000 3.000
CS5 C17 C21 C22 120.000 3.000
CS5 C21 C17 H171 109.470 3.000
CS5 C21 C17 H172 109.470 3.000
CS5 C21 C17 C15 109.470 3.000
CS5 H171 C17 H172 107.900 3.000
CS5 H171 C17 C15 109.470 3.000
CS5 H172 C17 C15 109.470 3.000
CS5 C17 C15 H15 108.340 3.000
CS5 C17 C15 C16 111.000 3.000
CS5 C17 C15 N2 110.000 3.000
CS5 H15 C15 C16 108.340 3.000
CS5 H15 C15 N2 108.550 3.000
CS5 C16 C15 N2 110.000 3.000
CS5 C15 C16 H16 108.340 3.000
CS5 C15 C16 C18 111.000 3.000
CS5 C15 C16 O3 109.470 3.000
CS5 H16 C16 C18 108.340 3.000
CS5 H16 C16 O3 109.470 3.000
CS5 C18 C16 O3 109.470 3.000
CS5 C16 C18 H181 109.470 3.000
CS5 C16 C18 H182 109.470 3.000
CS5 C16 C18 N3 110.000 3.000
CS5 H181 C18 H182 107.900 3.000
CS5 H181 C18 N3 109.470 3.000
CS5 H182 C18 N3 109.470 3.000
CS5 C18 N3 HN3 118.500 3.000
CS5 C18 N3 C19 120.000 3.000
CS5 HN3 N3 C19 118.500 3.000
CS5 N3 C19 H191 109.470 3.000
CS5 N3 C19 H192 109.470 3.000
CS5 N3 C19 C20 109.500 3.000
CS5 H191 C19 H192 107.900 3.000
CS5 H191 C19 C20 109.470 3.000
CS5 H192 C19 C20 109.470 3.000
CS5 C19 C20 C31 120.000 3.000
CS5 C19 C20 C27 120.000 3.000
CS5 C31 C20 C27 120.000 3.000
CS5 C20 C31 H31 120.000 3.000
CS5 C20 C31 C30 120.000 3.000
CS5 H31 C31 C30 120.000 3.000
CS5 C31 C30 O4 120.000 3.000
CS5 C31 C30 C29 120.000 3.000
CS5 O4 C30 C29 120.000 3.000
CS5 C30 O4 C32 120.000 3.000
CS5 O4 C32 H323 109.470 3.000
CS5 O4 C32 H322 109.470 3.000
CS5 O4 C32 H321 109.470 3.000
CS5 H323 C32 H322 109.470 3.000
CS5 H323 C32 H321 109.470 3.000
CS5 H322 C32 H321 109.470 3.000
CS5 C30 C29 H29 120.000 3.000
CS5 C30 C29 C28 120.000 3.000
CS5 H29 C29 C28 120.000 3.000
CS5 C29 C28 H28 120.000 3.000
CS5 C29 C28 C27 120.000 3.000
CS5 H28 C28 C27 120.000 3.000
CS5 C28 C27 H27 120.000 3.000
CS5 C28 C27 C20 120.000 3.000
CS5 H27 C27 C20 120.000 3.000
CS5 C16 O3 HO3 109.470 3.000
CS5 C15 N2 HN2 118.500 3.000
CS5 C15 N2 C14 121.500 3.000
CS5 HN2 N2 C14 120.000 3.000
CS5 N2 C14 O2 123.000 3.000
CS5 N2 C14 C4 120.000 3.000
CS5 O2 C14 C4 120.500 3.000
CS5 C14 C4 C3 120.000 3.000
CS5 C14 C4 C5 120.000 3.000
CS5 C3 C4 C5 120.000 3.000
CS5 C4 C3 H3 120.000 3.000
CS5 C4 C3 C2 120.000 3.000
CS5 H3 C3 C2 120.000 3.000
CS5 C3 C2 C33 120.000 3.000
CS5 C3 C2 C1 120.000 3.000
CS5 C33 C2 C1 120.000 3.000
CS5 C2 C33 H333 109.470 3.000
CS5 C2 C33 H332 109.470 3.000
CS5 C2 C33 H331 109.470 3.000
CS5 H333 C33 H332 109.470 3.000
CS5 H333 C33 H331 109.470 3.000
CS5 H332 C33 H331 109.470 3.000
CS5 C4 C5 H5 120.000 3.000
CS5 C4 C5 C6 120.000 3.000
CS5 H5 C5 C6 120.000 3.000
CS5 C5 C6 C1 120.000 3.000
CS5 C5 C6 C7 120.000 3.000
CS5 C1 C6 C7 120.000 3.000
CS5 C6 C1 H1 120.000 3.000
CS5 C6 C1 C2 120.000 3.000
CS5 H1 C1 C2 120.000 3.000
CS5 C6 C7 O1 120.500 3.000
CS5 C6 C7 N1 120.000 3.000
CS5 O1 C7 N1 123.000 3.000
CS5 C7 N1 C11 127.000 3.000
CS5 C7 N1 C8 127.000 3.000
CS5 C11 N1 C8 120.000 3.000
CS5 N1 C11 H111 109.470 3.000
CS5 N1 C11 H112 109.470 3.000
CS5 N1 C11 C12 105.000 3.000
CS5 H111 C11 H112 107.900 3.000
CS5 H111 C11 C12 109.470 3.000
CS5 H112 C11 C12 109.470 3.000
CS5 C11 C12 H121 109.470 3.000
CS5 C11 C12 H122 109.470 3.000
CS5 C11 C12 C13 111.000 3.000
CS5 H121 C12 H122 107.900 3.000
CS5 H121 C12 C13 109.470 3.000
CS5 H122 C12 C13 109.470 3.000
CS5 C12 C13 H133 109.470 3.000
CS5 C12 C13 H132 109.470 3.000
CS5 C12 C13 H131 109.470 3.000
CS5 H133 C13 H132 109.470 3.000
CS5 H133 C13 H131 109.470 3.000
CS5 H132 C13 H131 109.470 3.000
CS5 N1 C8 H81 109.470 3.000
CS5 N1 C8 H82 109.470 3.000
CS5 N1 C8 C9 105.000 3.000
CS5 H81 C8 H82 107.900 3.000
CS5 H81 C8 C9 109.470 3.000
CS5 H82 C8 C9 109.470 3.000
CS5 C8 C9 H91 109.470 3.000
CS5 C8 C9 H92 109.470 3.000
CS5 C8 C9 C10 111.000 3.000
CS5 H91 C9 H92 107.900 3.000
CS5 H91 C9 C10 109.470 3.000
CS5 H92 C9 C10 109.470 3.000
CS5 C9 C10 H103 109.470 3.000
CS5 C9 C10 H102 109.470 3.000
CS5 C9 C10 H101 109.470 3.000
CS5 H103 C10 H102 109.470 3.000
CS5 H103 C10 H101 109.470 3.000
CS5 H102 C10 H101 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
CS5 CONST_1 F1 C25 C24 C23 180.000 0.000 0
CS5 CONST_2 C25 C24 C23 C22 0.000 0.000 0
CS5 CONST_3 C24 C23 C22 C21 0.000 0.000 0
CS5 CONST_4 F1 C25 C26 C21 180.000 0.000 0
CS5 CONST_5 C25 C26 C21 C17 180.000 0.000 0
CS5 CONST_6 C26 C21 C22 C23 0.000 0.000 0
CS5 var_1 C26 C21 C17 C15 89.978 20.000 2
CS5 var_2 C21 C17 C15 N2 -65.010 20.000 3
CS5 var_3 C17 C15 C16 O3 55.019 20.000 3
CS5 var_4 C15 C16 C18 N3 -174.977 20.000 3
CS5 var_5 C16 C18 N3 C19 -179.978 20.000 3
CS5 var_6 C18 N3 C19 C20 179.989 20.000 3
CS5 var_7 N3 C19 C20 C31 89.986 20.000 2
CS5 CONST_7 C19 C20 C27 C28 180.000 0.000 0
CS5 CONST_8 C19 C20 C31 C30 180.000 0.000 0
CS5 CONST_9 C20 C31 C30 C29 0.000 0.000 0
CS5 var_8 C31 C30 O4 C32 -179.697 20.000 1
CS5 var_9 C30 O4 C32 H321 -60.082 20.000 1
CS5 CONST_10 C31 C30 C29 C28 0.000 0.000 0
CS5 CONST_11 C30 C29 C28 C27 0.000 0.000 0
CS5 CONST_12 C29 C28 C27 C20 0.000 0.000 0
CS5 var_10 C15 C16 O3 HO3 -59.993 20.000 1
CS5 var_11 C17 C15 N2 C14 84.991 20.000 3
CS5 CONST_13 C15 N2 C14 C4 180.000 0.000 0
CS5 var_12 N2 C14 C4 C5 179.966 20.000 1
CS5 CONST_14 C14 C4 C3 C2 180.000 0.000 0
CS5 CONST_15 C4 C3 C2 C33 180.000 0.000 0
CS5 var_13 C3 C2 C33 H331 -89.961 20.000 1
CS5 CONST_16 C14 C4 C5 C6 180.000 0.000 0
CS5 CONST_17 C4 C5 C6 C7 180.000 0.000 0
CS5 CONST_18 C5 C6 C1 C2 0.000 0.000 0
CS5 CONST_19 C6 C1 C2 C3 0.000 0.000 0
CS5 var_14 C5 C6 C7 N1 134.317 20.000 1
CS5 CONST_20 C6 C7 N1 C8 180.000 0.000 0
CS5 var_15 C7 N1 C11 C12 98.080 20.000 1
CS5 var_16 N1 C11 C12 C13 -174.594 20.000 3
CS5 var_17 C11 C12 C13 H131 -60.004 20.000 3
CS5 var_18 C7 N1 C8 C9 89.962 20.000 1
CS5 var_19 N1 C8 C9 C10 -179.983 20.000 3
CS5 var_20 C8 C9 C10 H101 -59.984 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
CS5 chir_01 C15 N2 C16 C17 positiv
CS5 chir_02 C16 C15 O3 C18 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
CS5 plan-1 C1 0.020
CS5 plan-1 C2 0.020
CS5 plan-1 C6 0.020
CS5 plan-1 H1 0.020
CS5 plan-1 C3 0.020
CS5 plan-1 C4 0.020
CS5 plan-1 C5 0.020
CS5 plan-1 C33 0.020
CS5 plan-1 H3 0.020
CS5 plan-1 C14 0.020
CS5 plan-1 H5 0.020
CS5 plan-1 C7 0.020
CS5 plan-2 C7 0.020
CS5 plan-2 C6 0.020
CS5 plan-2 N1 0.020
CS5 plan-2 O1 0.020
CS5 plan-3 N1 0.020
CS5 plan-3 C7 0.020
CS5 plan-3 C8 0.020
CS5 plan-3 C11 0.020
CS5 plan-4 C14 0.020
CS5 plan-4 C4 0.020
CS5 plan-4 N2 0.020
CS5 plan-4 O2 0.020
CS5 plan-4 HN2 0.020
CS5 plan-5 N2 0.020
CS5 plan-5 C14 0.020
CS5 plan-5 C15 0.020
CS5 plan-5 HN2 0.020
CS5 plan-6 N3 0.020
CS5 plan-6 C18 0.020
CS5 plan-6 C19 0.020
CS5 plan-6 HN3 0.020
CS5 plan-7 C20 0.020
CS5 plan-7 C19 0.020
CS5 plan-7 C27 0.020
CS5 plan-7 C31 0.020
CS5 plan-7 C28 0.020
CS5 plan-7 C29 0.020
CS5 plan-7 C30 0.020
CS5 plan-7 H27 0.020
CS5 plan-7 H28 0.020
CS5 plan-7 H29 0.020
CS5 plan-7 O4 0.020
CS5 plan-7 H31 0.020
CS5 plan-8 C21 0.020
CS5 plan-8 C17 0.020
CS5 plan-8 C22 0.020
CS5 plan-8 C26 0.020
CS5 plan-8 C23 0.020
CS5 plan-8 C24 0.020
CS5 plan-8 C25 0.020
CS5 plan-8 H22 0.020
CS5 plan-8 F2 0.020
CS5 plan-8 H24 0.020
CS5 plan-8 F1 0.020
CS5 plan-8 H26 0.020
# ------------------------------------------------------
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