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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
YSH YSH '1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1' non-polymer 38 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YSH
#
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
YSH O22 O OC -0.500 0.000 0.000 0.000
YSH C20 C C 0.000 -0.536 0.559 -0.983
YSH O21 O OC -0.500 0.172 0.997 -1.916
YSH C5 C CR5 0.000 -2.000 0.698 -1.041
YSH C1 C CR15 0.000 -2.905 0.266 -0.090
YSH H1 H H 0.000 -2.667 -0.241 0.837
YSH C4 C CR15 0.000 -2.745 1.304 -2.079
YSH H4 H H 0.000 -2.337 1.752 -2.976
YSH N3 N NRD5 0.000 -4.009 1.228 -1.766
YSH N2 N NR5 0.000 -4.134 0.590 -0.527
YSH C6 C CR6 0.000 -5.339 0.328 0.142
YSH C11 C CR16 0.000 -5.413 0.482 1.522
YSH H11 H H 0.000 -4.540 0.804 2.076
YSH C10 C CR16 0.000 -6.594 0.228 2.189
YSH H10 H H 0.000 -6.644 0.351 3.264
YSH C9 C CR6 0.000 -7.715 -0.184 1.487
YSH C8 C CR6 0.000 -7.646 -0.349 0.097
YSH C12 C CSP 0.000 -8.800 -0.776 -0.635
YSH N13 N NS 0.000 -9.716 -1.113 -1.215
YSH C7 C CR16 0.000 -6.450 -0.083 -0.572
YSH H7 H H 0.000 -6.393 -0.199 -1.647
YSH O14 O O2 0.000 -8.875 -0.435 2.145
YSH C15 C CH2 0.000 -8.627 -0.186 3.530
YSH H151 H H 0.000 -8.321 0.853 3.663
YSH H152 H H 0.000 -7.832 -0.847 3.881
YSH C16 C CT 0.000 -9.902 -0.451 4.332
YSH C19 C CH3 0.000 -11.017 0.475 3.839
YSH H193 H H 0.000 -11.202 0.291 2.812
YSH H192 H H 0.000 -11.900 0.293 4.395
YSH H191 H H 0.000 -10.722 1.484 3.969
YSH C18 C CH3 0.000 -10.331 -1.907 4.145
YSH H183 H H 0.000 -11.213 -2.091 4.701
YSH H182 H H 0.000 -10.516 -2.093 3.118
YSH H181 H H 0.000 -9.560 -2.549 4.485
YSH C17 C CH3 0.000 -9.637 -0.184 5.815
YSH H173 H H 0.000 -8.866 -0.825 6.157
YSH H172 H H 0.000 -9.340 0.824 5.946
YSH H171 H H 0.000 -10.519 -0.367 6.371
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
YSH O22 n/a C20 START
YSH C20 O22 C5 .
YSH O21 C20 . .
YSH C5 C20 C4 .
YSH C1 C5 H1 .
YSH H1 C1 . .
YSH C4 C5 N3 .
YSH H4 C4 . .
YSH N3 C4 N2 .
YSH N2 N3 C6 .
YSH C6 N2 C11 .
YSH C11 C6 C10 .
YSH H11 C11 . .
YSH C10 C11 C9 .
YSH H10 C10 . .
YSH C9 C10 O14 .
YSH C8 C9 C7 .
YSH C12 C8 N13 .
YSH N13 C12 . .
YSH C7 C8 H7 .
YSH H7 C7 . .
YSH O14 C9 C15 .
YSH C15 O14 C16 .
YSH H151 C15 . .
YSH H152 C15 . .
YSH C16 C15 C17 .
YSH C19 C16 H191 .
YSH H193 C19 . .
YSH H192 C19 . .
YSH H191 C19 . .
YSH C18 C16 H181 .
YSH H183 C18 . .
YSH H182 C18 . .
YSH H181 C18 . .
YSH C17 C16 H171 .
YSH H173 C17 . .
YSH H172 C17 . .
YSH H171 C17 . END
YSH C1 N2 . ADD
YSH C6 C7 . 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
YSH C1 N2 single 1.337 0.020
YSH C1 C5 double 1.387 0.020
YSH H1 C1 single 1.083 0.020
YSH N2 N3 single 1.402 0.020
YSH C6 N2 single 1.337 0.020
YSH N3 C4 double 1.350 0.020
YSH C4 C5 single 1.387 0.020
YSH H4 C4 single 1.083 0.020
YSH C5 C20 single 1.490 0.020
YSH C6 C7 double 1.390 0.020
YSH C11 C6 single 1.390 0.020
YSH C7 C8 single 1.390 0.020
YSH H7 C7 single 1.083 0.020
YSH C8 C9 double 1.487 0.020
YSH C12 C8 single 1.285 0.020
YSH C9 C10 single 1.390 0.020
YSH O14 C9 single 1.370 0.020
YSH C10 C11 double 1.390 0.020
YSH H10 C10 single 1.083 0.020
YSH H11 C11 single 1.083 0.020
YSH N13 C12 triple 1.158 0.020
YSH C15 O14 single 1.426 0.020
YSH C16 C15 single 1.524 0.020
YSH H151 C15 single 1.092 0.020
YSH H152 C15 single 1.092 0.020
YSH C17 C16 single 1.524 0.020
YSH C18 C16 single 1.524 0.020
YSH C19 C16 single 1.524 0.020
YSH H171 C17 single 1.059 0.020
YSH H172 C17 single 1.059 0.020
YSH H173 C17 single 1.059 0.020
YSH H181 C18 single 1.059 0.020
YSH H182 C18 single 1.059 0.020
YSH H183 C18 single 1.059 0.020
YSH H191 C19 single 1.059 0.020
YSH H192 C19 single 1.059 0.020
YSH H193 C19 single 1.059 0.020
YSH O21 C20 deloc 1.250 0.020
YSH C20 O22 deloc 1.250 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
YSH O22 C20 O21 123.000 3.000
YSH O22 C20 C5 120.000 3.000
YSH O21 C20 C5 120.000 3.000
YSH C20 C5 C1 126.000 3.000
YSH C20 C5 C4 126.000 3.000
YSH C1 C5 C4 108.000 3.000
YSH C5 C1 H1 126.000 3.000
YSH C5 C1 N2 108.000 3.000
YSH H1 C1 N2 126.000 3.000
YSH C5 C4 H4 126.000 3.000
YSH C5 C4 N3 108.000 3.000
YSH H4 C4 N3 126.000 3.000
YSH C4 N3 N2 108.000 3.000
YSH N3 N2 C6 108.000 3.000
YSH N3 N2 C1 108.000 3.000
YSH C6 N2 C1 108.000 3.000
YSH N2 C6 C11 132.000 3.000
YSH N2 C6 C7 132.000 3.000
YSH C11 C6 C7 120.000 3.000
YSH C6 C11 H11 120.000 3.000
YSH C6 C11 C10 120.000 3.000
YSH H11 C11 C10 120.000 3.000
YSH C11 C10 H10 120.000 3.000
YSH C11 C10 C9 120.000 3.000
YSH H10 C10 C9 120.000 3.000
YSH C10 C9 C8 120.000 3.000
YSH C10 C9 O14 120.000 3.000
YSH C8 C9 O14 120.000 3.000
YSH C9 C8 C12 120.000 3.000
YSH C9 C8 C7 120.000 3.000
YSH C12 C8 C7 120.000 3.000
YSH C8 C12 N13 180.000 3.000
YSH C8 C7 H7 120.000 3.000
YSH C8 C7 C6 120.000 3.000
YSH H7 C7 C6 120.000 3.000
YSH C9 O14 C15 120.000 3.000
YSH O14 C15 H151 109.470 3.000
YSH O14 C15 H152 109.470 3.000
YSH O14 C15 C16 109.500 3.000
YSH H151 C15 H152 107.900 3.000
YSH H151 C15 C16 109.470 3.000
YSH H152 C15 C16 109.470 3.000
YSH C15 C16 C19 111.000 3.000
YSH C15 C16 C18 111.000 3.000
YSH C15 C16 C17 111.000 3.000
YSH C19 C16 C18 111.000 3.000
YSH C19 C16 C17 111.000 3.000
YSH C18 C16 C17 111.000 3.000
YSH C16 C19 H193 109.470 3.000
YSH C16 C19 H192 109.470 3.000
YSH C16 C19 H191 109.470 3.000
YSH H193 C19 H192 109.470 3.000
YSH H193 C19 H191 109.470 3.000
YSH H192 C19 H191 109.470 3.000
YSH C16 C18 H183 109.470 3.000
YSH C16 C18 H182 109.470 3.000
YSH C16 C18 H181 109.470 3.000
YSH H183 C18 H182 109.470 3.000
YSH H183 C18 H181 109.470 3.000
YSH H182 C18 H181 109.470 3.000
YSH C16 C17 H173 109.470 3.000
YSH C16 C17 H172 109.470 3.000
YSH C16 C17 H171 109.470 3.000
YSH H173 C17 H172 109.470 3.000
YSH H173 C17 H171 109.470 3.000
YSH H172 C17 H171 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
YSH var_1 O22 C20 C5 C4 179.894 20.000 1
YSH CONST_1 C20 C5 C1 N2 180.000 0.000 0
YSH CONST_2 C5 C1 N2 N3 0.000 0.000 0
YSH CONST_3 C20 C5 C4 N3 180.000 0.000 0
YSH CONST_4 C5 C4 N3 N2 0.000 0.000 0
YSH CONST_5 C4 N3 N2 C6 180.000 0.000 0
YSH var_2 N3 N2 C6 C11 -140.290 20.000 1
YSH CONST_6 N2 C6 C7 C8 180.000 0.000 0
YSH CONST_7 N2 C6 C11 C10 180.000 0.000 0
YSH CONST_8 C6 C11 C10 C9 0.000 0.000 0
YSH CONST_9 C11 C10 C9 O14 180.000 0.000 0
YSH CONST_10 C10 C9 C8 C7 0.000 0.000 0
YSH var_3 C9 C8 C12 N13 31.639 20.000 1
YSH CONST_11 C9 C8 C7 C6 0.000 0.000 0
YSH var_4 C10 C9 O14 C15 0.024 20.000 1
YSH var_5 C9 O14 C15 C16 179.962 20.000 1
YSH var_6 O14 C15 C16 C17 -179.998 20.000 1
YSH var_7 C15 C16 C19 H191 -59.987 20.000 1
YSH var_8 C15 C16 C18 H181 59.955 20.000 1
YSH var_9 C15 C16 C17 H171 -179.983 20.000 1
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
YSH chir_01 C16 C15 C17 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
YSH plan-1 C1 0.020
YSH plan-1 N2 0.020
YSH plan-1 C5 0.020
YSH plan-1 H1 0.020
YSH plan-1 N3 0.020
YSH plan-1 C4 0.020
YSH plan-1 C6 0.020
YSH plan-1 H4 0.020
YSH plan-1 C20 0.020
YSH plan-2 C6 0.020
YSH plan-2 N2 0.020
YSH plan-2 C7 0.020
YSH plan-2 C11 0.020
YSH plan-2 C8 0.020
YSH plan-2 C9 0.020
YSH plan-2 C10 0.020
YSH plan-2 H7 0.020
YSH plan-2 C12 0.020
YSH plan-2 O14 0.020
YSH plan-2 H10 0.020
YSH plan-2 H11 0.020
YSH plan-3 C20 0.020
YSH plan-3 C5 0.020
YSH plan-3 O21 0.020
YSH plan-3 O22 0.020
# ------------------------------------------------------
|
