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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
SHH SHH 'OCTANEDIOIC ACID HYDROXYAMIDE PHENYL' non-polymer 39 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SHH
#
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
SHH O3 O O 0.000 0.000 0.000 0.000
SHH C8 C C 0.000 -0.762 0.263 -0.905
SHH N2 N NH1 0.000 -0.284 0.511 -2.139
SHH HN2 H H 0.000 -0.921 0.646 -2.910
SHH C9 C CR6 0.000 1.098 0.581 -2.353
SHH C14 C CR16 0.000 1.639 0.148 -3.557
SHH H141 H H 0.000 0.992 -0.248 -4.330
SHH C13 C CR16 0.000 3.001 0.225 -3.766
SHH H131 H H 0.000 3.423 -0.104 -4.708
SHH C12 C CR16 0.000 3.828 0.720 -2.776
SHH H121 H H 0.000 4.897 0.775 -2.941
SHH C11 C CR16 0.000 3.293 1.145 -1.574
SHH H111 H H 0.000 3.944 1.531 -0.799
SHH C10 C CR16 0.000 1.930 1.078 -1.360
SHH H101 H H 0.000 1.512 1.412 -0.419
SHH C7 C CH2 0.000 -2.248 0.309 -0.649
SHH H71 H H 0.000 -2.748 -0.428 -1.281
SHH H72 H H 0.000 -2.626 1.306 -0.884
SHH C6 C CH2 0.000 -2.522 -0.009 0.822
SHH H61 H H 0.000 -2.020 0.728 1.453
SHH H62 H H 0.000 -2.142 -1.006 1.056
SHH C5 C CH2 0.000 -4.027 0.038 1.082
SHH H51 H H 0.000 -4.528 -0.699 0.449
SHH H52 H H 0.000 -4.406 1.035 0.846
SHH C4 C CH2 0.000 -4.302 -0.280 2.552
SHH H41 H H 0.000 -3.800 0.457 3.183
SHH H42 H H 0.000 -3.922 -1.277 2.785
SHH C3 C CH2 0.000 -5.809 -0.233 2.813
SHH H31 H H 0.000 -6.309 -0.970 2.181
SHH H32 H H 0.000 -6.187 0.764 2.578
SHH C2 C CH2 0.000 -6.084 -0.551 4.284
SHH H21 H H 0.000 -5.581 0.185 4.914
SHH H22 H H 0.000 -5.704 -1.548 4.517
SHH C1 C C 0.000 -7.568 -0.504 4.539
SHH O2 O O 0.000 -8.331 -0.242 3.635
SHH N1 N NH1 0.000 -8.047 -0.753 5.774
SHH HN1 H H 0.000 -7.412 -0.971 6.528
SHH O1 O OH1 0.000 -9.442 -0.709 6.015
SHH HO1 H H 0.000 -9.794 -0.888 6.902
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
SHH O3 n/a C8 START
SHH C8 O3 C7 .
SHH N2 C8 C9 .
SHH HN2 N2 . .
SHH C9 N2 C14 .
SHH C14 C9 C13 .
SHH H141 C14 . .
SHH C13 C14 C12 .
SHH H131 C13 . .
SHH C12 C13 C11 .
SHH H121 C12 . .
SHH C11 C12 C10 .
SHH H111 C11 . .
SHH C10 C11 H101 .
SHH H101 C10 . .
SHH C7 C8 C6 .
SHH H71 C7 . .
SHH H72 C7 . .
SHH C6 C7 C5 .
SHH H61 C6 . .
SHH H62 C6 . .
SHH C5 C6 C4 .
SHH H51 C5 . .
SHH H52 C5 . .
SHH C4 C5 C3 .
SHH H41 C4 . .
SHH H42 C4 . .
SHH C3 C4 C2 .
SHH H31 C3 . .
SHH H32 C3 . .
SHH C2 C3 C1 .
SHH H21 C2 . .
SHH H22 C2 . .
SHH C1 C2 N1 .
SHH O2 C1 . .
SHH N1 C1 O1 .
SHH HN1 N1 . .
SHH O1 N1 HO1 .
SHH HO1 O1 . END
SHH C9 C10 . 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
SHH O1 N1 single 1.392 0.020
SHH HO1 O1 single 0.967 0.020
SHH O2 C1 double 1.220 0.020
SHH N1 C1 single 1.330 0.020
SHH HN1 N1 single 1.010 0.020
SHH C1 C2 single 1.510 0.020
SHH C2 C3 single 1.524 0.020
SHH H21 C2 single 1.092 0.020
SHH H22 C2 single 1.092 0.020
SHH C3 C4 single 1.524 0.020
SHH H31 C3 single 1.092 0.020
SHH H32 C3 single 1.092 0.020
SHH C4 C5 single 1.524 0.020
SHH H41 C4 single 1.092 0.020
SHH H42 C4 single 1.092 0.020
SHH C5 C6 single 1.524 0.020
SHH H51 C5 single 1.092 0.020
SHH H52 C5 single 1.092 0.020
SHH C6 C7 single 1.524 0.020
SHH H61 C6 single 1.092 0.020
SHH H62 C6 single 1.092 0.020
SHH C7 C8 single 1.510 0.020
SHH H71 C7 single 1.092 0.020
SHH H72 C7 single 1.092 0.020
SHH C8 O3 double 1.220 0.020
SHH N2 C8 single 1.330 0.020
SHH C9 N2 single 1.350 0.020
SHH HN2 N2 single 1.010 0.020
SHH C9 C10 double 1.390 0.020
SHH C14 C9 single 1.390 0.020
SHH C10 C11 single 1.390 0.020
SHH H101 C10 single 1.083 0.020
SHH C11 C12 double 1.390 0.020
SHH H111 C11 single 1.083 0.020
SHH C12 C13 single 1.390 0.020
SHH H121 C12 single 1.083 0.020
SHH C13 C14 double 1.390 0.020
SHH H131 C13 single 1.083 0.020
SHH H141 C14 single 1.083 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
SHH O3 C8 N2 123.000 3.000
SHH O3 C8 C7 120.500 3.000
SHH N2 C8 C7 116.500 3.000
SHH C8 N2 HN2 120.000 3.000
SHH C8 N2 C9 120.000 3.000
SHH HN2 N2 C9 120.000 3.000
SHH N2 C9 C14 120.000 3.000
SHH N2 C9 C10 120.000 3.000
SHH C14 C9 C10 120.000 3.000
SHH C9 C14 H141 120.000 3.000
SHH C9 C14 C13 120.000 3.000
SHH H141 C14 C13 120.000 3.000
SHH C14 C13 H131 120.000 3.000
SHH C14 C13 C12 120.000 3.000
SHH H131 C13 C12 120.000 3.000
SHH C13 C12 H121 120.000 3.000
SHH C13 C12 C11 120.000 3.000
SHH H121 C12 C11 120.000 3.000
SHH C12 C11 H111 120.000 3.000
SHH C12 C11 C10 120.000 3.000
SHH H111 C11 C10 120.000 3.000
SHH C11 C10 H101 120.000 3.000
SHH C11 C10 C9 120.000 3.000
SHH H101 C10 C9 120.000 3.000
SHH C8 C7 H71 109.470 3.000
SHH C8 C7 H72 109.470 3.000
SHH C8 C7 C6 109.470 3.000
SHH H71 C7 H72 107.900 3.000
SHH H71 C7 C6 109.470 3.000
SHH H72 C7 C6 109.470 3.000
SHH C7 C6 H61 109.470 3.000
SHH C7 C6 H62 109.470 3.000
SHH C7 C6 C5 111.000 3.000
SHH H61 C6 H62 107.900 3.000
SHH H61 C6 C5 109.470 3.000
SHH H62 C6 C5 109.470 3.000
SHH C6 C5 H51 109.470 3.000
SHH C6 C5 H52 109.470 3.000
SHH C6 C5 C4 111.000 3.000
SHH H51 C5 H52 107.900 3.000
SHH H51 C5 C4 109.470 3.000
SHH H52 C5 C4 109.470 3.000
SHH C5 C4 H41 109.470 3.000
SHH C5 C4 H42 109.470 3.000
SHH C5 C4 C3 111.000 3.000
SHH H41 C4 H42 107.900 3.000
SHH H41 C4 C3 109.470 3.000
SHH H42 C4 C3 109.470 3.000
SHH C4 C3 H31 109.470 3.000
SHH C4 C3 H32 109.470 3.000
SHH C4 C3 C2 111.000 3.000
SHH H31 C3 H32 107.900 3.000
SHH H31 C3 C2 109.470 3.000
SHH H32 C3 C2 109.470 3.000
SHH C3 C2 H21 109.470 3.000
SHH C3 C2 H22 109.470 3.000
SHH C3 C2 C1 109.470 3.000
SHH H21 C2 H22 107.900 3.000
SHH H21 C2 C1 109.470 3.000
SHH H22 C2 C1 109.470 3.000
SHH C2 C1 O2 120.500 3.000
SHH C2 C1 N1 116.500 3.000
SHH O2 C1 N1 123.000 3.000
SHH C1 N1 HN1 120.000 3.000
SHH C1 N1 O1 120.000 3.000
SHH HN1 N1 O1 120.200 3.000
SHH N1 O1 HO1 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
SHH CONST_1 O3 C8 N2 C9 0.000 0.000 0
SHH var_1 C8 N2 C9 C14 146.506 20.000 1
SHH CONST_2 N2 C9 C10 C11 180.000 0.000 0
SHH CONST_3 N2 C9 C14 C13 180.000 0.000 0
SHH CONST_4 C9 C14 C13 C12 0.000 0.000 0
SHH CONST_5 C14 C13 C12 C11 0.000 0.000 0
SHH CONST_6 C13 C12 C11 C10 0.000 0.000 0
SHH CONST_7 C12 C11 C10 C9 0.000 0.000 0
SHH var_2 O3 C8 C7 C6 0.093 20.000 3
SHH var_3 C8 C7 C6 C5 179.996 20.000 3
SHH var_4 C7 C6 C5 C4 180.000 20.000 3
SHH var_5 C6 C5 C4 C3 -179.999 20.000 3
SHH var_6 C5 C4 C3 C2 180.000 20.000 3
SHH var_7 C4 C3 C2 C1 179.963 20.000 3
SHH var_8 C3 C2 C1 N1 179.998 20.000 3
SHH CONST_8 C2 C1 N1 O1 180.000 0.000 0
SHH var_9 C1 N1 O1 HO1 179.924 20.000 1
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
SHH plan-1 N1 0.020
SHH plan-1 O1 0.020
SHH plan-1 C1 0.020
SHH plan-1 HN1 0.020
SHH plan-2 C1 0.020
SHH plan-2 O2 0.020
SHH plan-2 N1 0.020
SHH plan-2 C2 0.020
SHH plan-2 HN1 0.020
SHH plan-3 C8 0.020
SHH plan-3 C7 0.020
SHH plan-3 O3 0.020
SHH plan-3 N2 0.020
SHH plan-3 HN2 0.020
SHH plan-4 N2 0.020
SHH plan-4 C8 0.020
SHH plan-4 C9 0.020
SHH plan-4 HN2 0.020
SHH plan-5 C9 0.020
SHH plan-5 N2 0.020
SHH plan-5 C10 0.020
SHH plan-5 C14 0.020
SHH plan-5 C11 0.020
SHH plan-5 C12 0.020
SHH plan-5 C13 0.020
SHH plan-5 H101 0.020
SHH plan-5 H111 0.020
SHH plan-5 H121 0.020
SHH plan-5 H131 0.020
SHH plan-5 H141 0.020
SHH plan-5 HN2 0.020
# ------------------------------------------------------
|
