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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
SC7 SC7 '"N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-' non-polymer 83 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SC7
#
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
SC7 O2 O O 0.000 0.000 0.000 0.000
SC7 C15 C C 0.000 -1.025 0.410 -0.510
SC7 C4 C CR6 0.000 -2.337 -0.051 -0.006
SC7 C3 C CR16 0.000 -2.400 -0.955 1.052
SC7 H3 H H 0.000 -1.489 -1.323 1.508
SC7 C2 C CR6 0.000 -3.640 -1.383 1.522
SC7 C7 C C 0.000 -3.716 -2.341 2.645
SC7 O1 O O 0.000 -3.017 -3.335 2.644
SC7 N1 N N 0.000 -4.561 -2.112 3.670
SC7 C9 C CH2 0.000 -4.553 -2.997 4.838
SC7 H91 H H 0.000 -4.355 -4.021 4.517
SC7 H92 H H 0.000 -5.524 -2.953 5.334
SC7 C10 C CH2 0.000 -3.461 -2.546 5.811
SC7 H101 H H 0.000 -3.659 -1.521 6.131
SC7 H102 H H 0.000 -2.490 -2.590 5.314
SC7 C11 C CH3 0.000 -3.453 -3.470 7.031
SC7 H113 H H 0.000 -4.395 -3.429 7.515
SC7 H112 H H 0.000 -3.261 -4.466 6.722
SC7 H111 H H 0.000 -2.698 -3.162 7.708
SC7 C8 C CH2 0.000 -5.488 -0.979 3.616
SC7 H81 H H 0.000 -5.121 -0.244 2.897
SC7 H82 H H 0.000 -5.555 -0.517 4.604
SC7 C12 C CH2 0.000 -6.871 -1.470 3.186
SC7 H121 H H 0.000 -7.280 -2.125 3.958
SC7 H122 H H 0.000 -6.784 -2.024 2.249
SC7 C13 C CH3 0.000 -7.799 -0.270 2.987
SC7 H133 H H 0.000 -7.885 0.270 3.895
SC7 H132 H H 0.000 -7.404 0.367 2.237
SC7 H131 H H 0.000 -8.759 -0.607 2.689
SC7 C5 C CR16 0.000 -3.515 0.419 -0.590
SC7 H5 H H 0.000 -3.467 1.122 -1.413
SC7 C6 C CR6 0.000 -4.741 -0.011 -0.122
SC7 C14 C CH3 0.000 -6.008 0.500 -0.757
SC7 H143 H H 0.000 -5.828 0.718 -1.778
SC7 H142 H H 0.000 -6.764 -0.238 -0.682
SC7 H141 H H 0.000 -6.323 1.380 -0.259
SC7 C1 C CR16 0.000 -4.810 -0.906 0.928
SC7 H1 H H 0.000 -5.775 -1.238 1.291
SC7 N2 N NH1 0.000 -0.965 1.283 -1.534
SC7 HN2 H H 0.000 -1.817 1.623 -1.958
SC7 C16 C CH1 0.000 0.334 1.739 -2.033
SC7 H16 H H 0.000 1.039 1.823 -1.194
SC7 C18 C CH2 0.000 0.871 0.733 -3.052
SC7 H181 H H 0.000 1.795 1.117 -3.490
SC7 H182 H H 0.000 0.130 0.584 -3.840
SC7 C19 C CR6 0.000 1.146 -0.579 -2.365
SC7 C24 C CR16 0.000 0.154 -1.539 -2.286
SC7 H24 H H 0.000 -0.821 -1.345 -2.714
SC7 C23 C CR6 0.000 0.408 -2.747 -1.660
SC7 F2 F F 0.000 -0.560 -3.687 -1.587
SC7 C22 C CR16 0.000 1.652 -2.990 -1.103
SC7 H22 H H 0.000 1.850 -3.933 -0.609
SC7 C21 C CR6 0.000 2.643 -2.027 -1.179
SC7 C20 C CR16 0.000 2.389 -0.821 -1.810
SC7 H20 H H 0.000 3.164 -0.066 -1.868
SC7 F1 F F 0.000 3.858 -2.263 -0.637
SC7 C17 C CH1 0.000 0.172 3.106 -2.702
SC7 H17 H H 0.000 -0.297 3.806 -1.996
SC7 O3 O OH1 0.000 -0.653 2.974 -3.861
SC7 HO3 H H 0.000 -0.240 2.359 -4.482
SC7 C25 C CH1 0.000 1.546 3.639 -3.111
SC7 H25 H H 0.000 2.015 2.940 -3.817
SC7 N3 N NH1 0.000 2.394 3.774 -1.920
SC7 HN3 H H 0.000 2.091 3.569 -0.979
SC7 C29 C CH2 0.000 3.739 4.245 -2.276
SC7 H291 H H 0.000 4.195 3.545 -2.980
SC7 H292 H H 0.000 4.353 4.303 -1.374
SC7 C28 C CH2 0.000 3.642 5.629 -2.920
SC7 H281 H H 0.000 4.641 5.973 -3.197
SC7 H282 H H 0.000 3.201 6.332 -2.209
SC7 C27 C CH1 0.000 2.764 5.546 -4.171
SC7 H27 H H 0.000 3.229 4.870 -4.902
SC7 C26 C CH2 0.000 1.384 5.006 -3.780
SC7 H262 H H 0.000 0.766 4.904 -4.675
SC7 H261 H H 0.000 0.905 5.698 -3.085
SC7 O4 O O2 0.000 2.623 6.846 -4.744
SC7 C30 C CH2 0.000 3.623 7.165 -5.715
SC7 H301 H H 0.000 3.577 6.444 -6.533
SC7 H302 H H 0.000 4.609 7.122 -5.248
SC7 C31 C CH3 0.000 3.375 8.573 -6.258
SC7 H313 H H 0.000 2.418 8.617 -6.712
SC7 H312 H H 0.000 3.419 9.275 -5.465
SC7 H311 H H 0.000 4.115 8.813 -6.979
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
SC7 O2 n/a C15 START
SC7 C15 O2 N2 .
SC7 C4 C15 C5 .
SC7 C3 C4 C2 .
SC7 H3 C3 . .
SC7 C2 C3 C7 .
SC7 C7 C2 N1 .
SC7 O1 C7 . .
SC7 N1 C7 C8 .
SC7 C9 N1 C10 .
SC7 H91 C9 . .
SC7 H92 C9 . .
SC7 C10 C9 C11 .
SC7 H101 C10 . .
SC7 H102 C10 . .
SC7 C11 C10 H111 .
SC7 H113 C11 . .
SC7 H112 C11 . .
SC7 H111 C11 . .
SC7 C8 N1 C12 .
SC7 H81 C8 . .
SC7 H82 C8 . .
SC7 C12 C8 C13 .
SC7 H121 C12 . .
SC7 H122 C12 . .
SC7 C13 C12 H131 .
SC7 H133 C13 . .
SC7 H132 C13 . .
SC7 H131 C13 . .
SC7 C5 C4 C6 .
SC7 H5 C5 . .
SC7 C6 C5 C1 .
SC7 C14 C6 H141 .
SC7 H143 C14 . .
SC7 H142 C14 . .
SC7 H141 C14 . .
SC7 C1 C6 H1 .
SC7 H1 C1 . .
SC7 N2 C15 C16 .
SC7 HN2 N2 . .
SC7 C16 N2 C17 .
SC7 H16 C16 . .
SC7 C18 C16 C19 .
SC7 H181 C18 . .
SC7 H182 C18 . .
SC7 C19 C18 C24 .
SC7 C24 C19 C23 .
SC7 H24 C24 . .
SC7 C23 C24 C22 .
SC7 F2 C23 . .
SC7 C22 C23 C21 .
SC7 H22 C22 . .
SC7 C21 C22 F1 .
SC7 C20 C21 H20 .
SC7 H20 C20 . .
SC7 F1 C21 . .
SC7 C17 C16 C25 .
SC7 H17 C17 . .
SC7 O3 C17 HO3 .
SC7 HO3 O3 . .
SC7 C25 C17 N3 .
SC7 H25 C25 . .
SC7 N3 C25 C29 .
SC7 HN3 N3 . .
SC7 C29 N3 C28 .
SC7 H291 C29 . .
SC7 H292 C29 . .
SC7 C28 C29 C27 .
SC7 H281 C28 . .
SC7 H282 C28 . .
SC7 C27 C28 O4 .
SC7 H27 C27 . .
SC7 C26 C27 H261 .
SC7 H262 C26 . .
SC7 H261 C26 . .
SC7 O4 C27 C30 .
SC7 C30 O4 C31 .
SC7 H301 C30 . .
SC7 H302 C30 . .
SC7 C31 C30 H311 .
SC7 H313 C31 . .
SC7 H312 C31 . .
SC7 H311 C31 . END
SC7 C1 C2 . ADD
SC7 C19 C20 . ADD
SC7 C25 C26 . 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
SC7 F1 C21 single 1.345 0.020
SC7 F2 C23 single 1.345 0.020
SC7 C1 C2 single 1.390 0.020
SC7 C1 C6 double 1.390 0.020
SC7 H1 C1 single 1.083 0.020
SC7 C7 C2 single 1.500 0.020
SC7 C2 C3 double 1.390 0.020
SC7 C3 C4 single 1.390 0.020
SC7 H3 C3 single 1.083 0.020
SC7 C4 C15 single 1.500 0.020
SC7 C5 C4 double 1.390 0.020
SC7 C6 C5 single 1.390 0.020
SC7 H5 C5 single 1.083 0.020
SC7 C14 C6 single 1.506 0.020
SC7 N1 C7 single 1.330 0.020
SC7 O1 C7 double 1.220 0.020
SC7 C9 N1 single 1.455 0.020
SC7 C8 N1 single 1.455 0.020
SC7 C12 C8 single 1.524 0.020
SC7 H81 C8 single 1.092 0.020
SC7 H82 C8 single 1.092 0.020
SC7 C10 C9 single 1.524 0.020
SC7 H91 C9 single 1.092 0.020
SC7 H92 C9 single 1.092 0.020
SC7 C11 C10 single 1.513 0.020
SC7 H101 C10 single 1.092 0.020
SC7 H102 C10 single 1.092 0.020
SC7 H111 C11 single 1.059 0.020
SC7 H112 C11 single 1.059 0.020
SC7 H113 C11 single 1.059 0.020
SC7 C13 C12 single 1.513 0.020
SC7 H121 C12 single 1.092 0.020
SC7 H122 C12 single 1.092 0.020
SC7 H131 C13 single 1.059 0.020
SC7 H132 C13 single 1.059 0.020
SC7 H133 C13 single 1.059 0.020
SC7 H141 C14 single 1.059 0.020
SC7 H142 C14 single 1.059 0.020
SC7 H143 C14 single 1.059 0.020
SC7 C15 O2 double 1.220 0.020
SC7 N2 C15 single 1.330 0.020
SC7 C16 N2 single 1.450 0.020
SC7 HN2 N2 single 1.010 0.020
SC7 C18 C16 single 1.524 0.020
SC7 C17 C16 single 1.524 0.020
SC7 H16 C16 single 1.099 0.020
SC7 O3 C17 single 1.432 0.020
SC7 C25 C17 single 1.524 0.020
SC7 H17 C17 single 1.099 0.020
SC7 HO3 O3 single 0.967 0.020
SC7 C19 C18 single 1.511 0.020
SC7 H181 C18 single 1.092 0.020
SC7 H182 C18 single 1.092 0.020
SC7 C24 C19 double 1.390 0.020
SC7 C19 C20 single 1.390 0.020
SC7 C20 C21 double 1.390 0.020
SC7 H20 C20 single 1.083 0.020
SC7 C21 C22 single 1.390 0.020
SC7 C22 C23 double 1.390 0.020
SC7 H22 C22 single 1.083 0.020
SC7 C23 C24 single 1.390 0.020
SC7 H24 C24 single 1.083 0.020
SC7 C25 C26 single 1.524 0.020
SC7 N3 C25 single 1.450 0.020
SC7 H25 C25 single 1.099 0.020
SC7 C26 C27 single 1.524 0.020
SC7 H261 C26 single 1.092 0.020
SC7 H262 C26 single 1.092 0.020
SC7 O4 C27 single 1.426 0.020
SC7 C27 C28 single 1.524 0.020
SC7 H27 C27 single 1.099 0.020
SC7 C28 C29 single 1.524 0.020
SC7 H281 C28 single 1.092 0.020
SC7 H282 C28 single 1.092 0.020
SC7 C29 N3 single 1.450 0.020
SC7 H291 C29 single 1.092 0.020
SC7 H292 C29 single 1.092 0.020
SC7 HN3 N3 single 1.010 0.020
SC7 C30 O4 single 1.426 0.020
SC7 C31 C30 single 1.513 0.020
SC7 H301 C30 single 1.092 0.020
SC7 H302 C30 single 1.092 0.020
SC7 H311 C31 single 1.059 0.020
SC7 H312 C31 single 1.059 0.020
SC7 H313 C31 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
SC7 O2 C15 C4 120.500 3.000
SC7 O2 C15 N2 123.000 3.000
SC7 C4 C15 N2 120.000 3.000
SC7 C15 C4 C3 120.000 3.000
SC7 C15 C4 C5 120.000 3.000
SC7 C3 C4 C5 120.000 3.000
SC7 C4 C3 H3 120.000 3.000
SC7 C4 C3 C2 120.000 3.000
SC7 H3 C3 C2 120.000 3.000
SC7 C3 C2 C7 120.000 3.000
SC7 C3 C2 C1 120.000 3.000
SC7 C7 C2 C1 120.000 3.000
SC7 C2 C7 O1 120.500 3.000
SC7 C2 C7 N1 120.000 3.000
SC7 O1 C7 N1 123.000 3.000
SC7 C7 N1 C9 127.000 3.000
SC7 C7 N1 C8 127.000 3.000
SC7 C9 N1 C8 120.000 3.000
SC7 N1 C9 H91 109.470 3.000
SC7 N1 C9 H92 109.470 3.000
SC7 N1 C9 C10 105.000 3.000
SC7 H91 C9 H92 107.900 3.000
SC7 H91 C9 C10 109.470 3.000
SC7 H92 C9 C10 109.470 3.000
SC7 C9 C10 H101 109.470 3.000
SC7 C9 C10 H102 109.470 3.000
SC7 C9 C10 C11 111.000 3.000
SC7 H101 C10 H102 107.900 3.000
SC7 H101 C10 C11 109.470 3.000
SC7 H102 C10 C11 109.470 3.000
SC7 C10 C11 H113 109.470 3.000
SC7 C10 C11 H112 109.470 3.000
SC7 C10 C11 H111 109.470 3.000
SC7 H113 C11 H112 109.470 3.000
SC7 H113 C11 H111 109.470 3.000
SC7 H112 C11 H111 109.470 3.000
SC7 N1 C8 H81 109.470 3.000
SC7 N1 C8 H82 109.470 3.000
SC7 N1 C8 C12 105.000 3.000
SC7 H81 C8 H82 107.900 3.000
SC7 H81 C8 C12 109.470 3.000
SC7 H82 C8 C12 109.470 3.000
SC7 C8 C12 H121 109.470 3.000
SC7 C8 C12 H122 109.470 3.000
SC7 C8 C12 C13 111.000 3.000
SC7 H121 C12 H122 107.900 3.000
SC7 H121 C12 C13 109.470 3.000
SC7 H122 C12 C13 109.470 3.000
SC7 C12 C13 H133 109.470 3.000
SC7 C12 C13 H132 109.470 3.000
SC7 C12 C13 H131 109.470 3.000
SC7 H133 C13 H132 109.470 3.000
SC7 H133 C13 H131 109.470 3.000
SC7 H132 C13 H131 109.470 3.000
SC7 C4 C5 H5 120.000 3.000
SC7 C4 C5 C6 120.000 3.000
SC7 H5 C5 C6 120.000 3.000
SC7 C5 C6 C14 120.000 3.000
SC7 C5 C6 C1 120.000 3.000
SC7 C14 C6 C1 120.000 3.000
SC7 C6 C14 H143 109.470 3.000
SC7 C6 C14 H142 109.470 3.000
SC7 C6 C14 H141 109.470 3.000
SC7 H143 C14 H142 109.470 3.000
SC7 H143 C14 H141 109.470 3.000
SC7 H142 C14 H141 109.470 3.000
SC7 C6 C1 H1 120.000 3.000
SC7 C6 C1 C2 120.000 3.000
SC7 H1 C1 C2 120.000 3.000
SC7 C15 N2 HN2 120.000 3.000
SC7 C15 N2 C16 121.500 3.000
SC7 HN2 N2 C16 118.500 3.000
SC7 N2 C16 H16 108.550 3.000
SC7 N2 C16 C18 110.000 3.000
SC7 N2 C16 C17 110.000 3.000
SC7 H16 C16 C18 108.340 3.000
SC7 H16 C16 C17 108.340 3.000
SC7 C18 C16 C17 111.000 3.000
SC7 C16 C18 H181 109.470 3.000
SC7 C16 C18 H182 109.470 3.000
SC7 C16 C18 C19 109.470 3.000
SC7 H181 C18 H182 107.900 3.000
SC7 H181 C18 C19 109.470 3.000
SC7 H182 C18 C19 109.470 3.000
SC7 C18 C19 C24 120.000 3.000
SC7 C18 C19 C20 120.000 3.000
SC7 C24 C19 C20 120.000 3.000
SC7 C19 C24 H24 120.000 3.000
SC7 C19 C24 C23 120.000 3.000
SC7 H24 C24 C23 120.000 3.000
SC7 C24 C23 F2 120.000 3.000
SC7 C24 C23 C22 120.000 3.000
SC7 F2 C23 C22 120.000 3.000
SC7 C23 C22 H22 120.000 3.000
SC7 C23 C22 C21 120.000 3.000
SC7 H22 C22 C21 120.000 3.000
SC7 C22 C21 C20 120.000 3.000
SC7 C22 C21 F1 120.000 3.000
SC7 C20 C21 F1 120.000 3.000
SC7 C21 C20 H20 120.000 3.000
SC7 C21 C20 C19 120.000 3.000
SC7 H20 C20 C19 120.000 3.000
SC7 C16 C17 H17 108.340 3.000
SC7 C16 C17 O3 109.470 3.000
SC7 C16 C17 C25 111.000 3.000
SC7 H17 C17 O3 109.470 3.000
SC7 H17 C17 C25 108.340 3.000
SC7 O3 C17 C25 109.470 3.000
SC7 C17 O3 HO3 109.470 3.000
SC7 C17 C25 H25 108.340 3.000
SC7 C17 C25 N3 110.000 3.000
SC7 C17 C25 C26 111.000 3.000
SC7 H25 C25 N3 108.550 3.000
SC7 H25 C25 C26 108.340 3.000
SC7 N3 C25 C26 110.000 3.000
SC7 C25 N3 HN3 118.500 3.000
SC7 C25 N3 C29 120.000 3.000
SC7 HN3 N3 C29 118.500 3.000
SC7 N3 C29 H291 109.470 3.000
SC7 N3 C29 H292 109.470 3.000
SC7 N3 C29 C28 112.000 3.000
SC7 H291 C29 H292 107.900 3.000
SC7 H291 C29 C28 109.470 3.000
SC7 H292 C29 C28 109.470 3.000
SC7 C29 C28 H281 109.470 3.000
SC7 C29 C28 H282 109.470 3.000
SC7 C29 C28 C27 111.000 3.000
SC7 H281 C28 H282 107.900 3.000
SC7 H281 C28 C27 109.470 3.000
SC7 H282 C28 C27 109.470 3.000
SC7 C28 C27 H27 108.340 3.000
SC7 C28 C27 C26 109.470 3.000
SC7 C28 C27 O4 109.470 3.000
SC7 H27 C27 C26 108.340 3.000
SC7 H27 C27 O4 109.470 3.000
SC7 C26 C27 O4 109.470 3.000
SC7 C27 C26 H262 109.470 3.000
SC7 C27 C26 H261 109.470 3.000
SC7 C27 C26 C25 111.000 3.000
SC7 H262 C26 H261 107.900 3.000
SC7 H262 C26 C25 109.470 3.000
SC7 H261 C26 C25 109.470 3.000
SC7 C27 O4 C30 111.800 3.000
SC7 O4 C30 H301 109.470 3.000
SC7 O4 C30 H302 109.470 3.000
SC7 O4 C30 C31 109.470 3.000
SC7 H301 C30 H302 107.900 3.000
SC7 H301 C30 C31 109.470 3.000
SC7 H302 C30 C31 109.470 3.000
SC7 C30 C31 H313 109.470 3.000
SC7 C30 C31 H312 109.470 3.000
SC7 C30 C31 H311 109.470 3.000
SC7 H313 C31 H312 109.470 3.000
SC7 H313 C31 H311 109.470 3.000
SC7 H312 C31 H311 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
SC7 var_1 O2 C15 C4 C5 179.998 20.000 1
SC7 CONST_1 C15 C4 C3 C2 180.000 0.000 0
SC7 CONST_2 C4 C3 C2 C7 180.000 0.000 0
SC7 var_2 C3 C2 C7 N1 133.009 20.000 1
SC7 CONST_3 C2 C7 N1 C8 0.000 0.000 0
SC7 var_3 C7 N1 C9 C10 84.356 20.000 1
SC7 var_4 N1 C9 C10 C11 179.966 20.000 3
SC7 var_5 C9 C10 C11 H111 -179.998 20.000 3
SC7 var_6 C7 N1 C8 C12 99.263 20.000 1
SC7 var_7 N1 C8 C12 C13 -174.078 20.000 3
SC7 var_8 C8 C12 C13 H131 -179.990 20.000 3
SC7 CONST_4 C15 C4 C5 C6 180.000 0.000 0
SC7 CONST_5 C4 C5 C6 C1 0.000 0.000 0
SC7 var_9 C5 C6 C14 H141 -89.965 20.000 1
SC7 CONST_6 C5 C6 C1 C2 0.000 0.000 0
SC7 CONST_7 C6 C1 C2 C3 0.000 0.000 0
SC7 CONST_8 O2 C15 N2 C16 0.000 0.000 0
SC7 var_10 C15 N2 C16 C17 -154.997 20.000 3
SC7 var_11 N2 C16 C18 C19 -65.020 20.000 3
SC7 var_12 C16 C18 C19 C24 90.003 20.000 2
SC7 CONST_9 C18 C19 C20 C21 180.000 0.000 0
SC7 CONST_10 C18 C19 C24 C23 180.000 0.000 0
SC7 CONST_11 C19 C24 C23 C22 0.000 0.000 0
SC7 CONST_12 C24 C23 C22 C21 0.000 0.000 0
SC7 CONST_13 C23 C22 C21 F1 180.000 0.000 0
SC7 CONST_14 C22 C21 C20 C19 0.000 0.000 0
SC7 var_13 N2 C16 C17 C25 175.001 20.000 3
SC7 var_14 C16 C17 O3 HO3 -60.028 20.000 1
SC7 var_15 C16 C17 C25 N3 -59.926 20.000 3
SC7 var_16 C17 C25 C26 C27 180.000 20.000 3
SC7 var_17 C17 C25 N3 C29 180.000 20.000 3
SC7 var_18 C25 N3 C29 C28 60.000 20.000 3
SC7 var_19 N3 C29 C28 C27 -60.000 20.000 3
SC7 var_20 C29 C28 C27 O4 180.000 20.000 3
SC7 var_21 C28 C27 C26 C25 -60.000 20.000 3
SC7 var_22 C28 C27 O4 C30 90.313 20.000 1
SC7 var_23 C27 O4 C30 C31 -179.979 20.000 1
SC7 var_24 O4 C30 C31 H311 -179.993 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
SC7 chir_01 C16 N2 C17 C18 positiv
SC7 chir_02 C17 C16 O3 C25 positiv
SC7 chir_03 C25 C17 C26 N3 negativ
SC7 chir_04 C27 C26 C28 O4 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
SC7 plan-1 C1 0.020
SC7 plan-1 C2 0.020
SC7 plan-1 C6 0.020
SC7 plan-1 H1 0.020
SC7 plan-1 C3 0.020
SC7 plan-1 C4 0.020
SC7 plan-1 C5 0.020
SC7 plan-1 C7 0.020
SC7 plan-1 H3 0.020
SC7 plan-1 C15 0.020
SC7 plan-1 H5 0.020
SC7 plan-1 C14 0.020
SC7 plan-2 C7 0.020
SC7 plan-2 C2 0.020
SC7 plan-2 N1 0.020
SC7 plan-2 O1 0.020
SC7 plan-3 N1 0.020
SC7 plan-3 C7 0.020
SC7 plan-3 C8 0.020
SC7 plan-3 C9 0.020
SC7 plan-4 C15 0.020
SC7 plan-4 C4 0.020
SC7 plan-4 O2 0.020
SC7 plan-4 N2 0.020
SC7 plan-4 HN2 0.020
SC7 plan-5 N2 0.020
SC7 plan-5 C15 0.020
SC7 plan-5 C16 0.020
SC7 plan-5 HN2 0.020
SC7 plan-6 C19 0.020
SC7 plan-6 C18 0.020
SC7 plan-6 C20 0.020
SC7 plan-6 C24 0.020
SC7 plan-6 C21 0.020
SC7 plan-6 C22 0.020
SC7 plan-6 C23 0.020
SC7 plan-6 H20 0.020
SC7 plan-6 F1 0.020
SC7 plan-6 H22 0.020
SC7 plan-6 F2 0.020
SC7 plan-6 H24 0.020
SC7 plan-7 N3 0.020
SC7 plan-7 C25 0.020
SC7 plan-7 C29 0.020
SC7 plan-7 HN3 0.020
# ------------------------------------------------------
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