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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
YHO YHO '(1S,2S,3R,4R)-4-aminocyclopentane-1,' non-polymer 20 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YHO
#
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
YHO O4 O OH1 0.000 0.000 0.000 0.000
YHO HO4 H H 0.000 0.491 0.828 -0.090
YHO C4 C CH1 0.000 -1.222 0.245 0.699
YHO H4 H H 0.000 -1.020 0.694 1.682
YHO C3 C CH1 0.000 -2.026 -1.063 0.857
YHO H3 H H 0.000 -1.859 -1.489 1.856
YHO O3 O OH1 0.000 -1.634 -2.001 -0.147
YHO HO3 H H 0.000 -0.702 -2.228 -0.030
YHO C5 C CH2 0.000 -2.150 1.163 -0.136
YHO H5 H H 0.000 -2.119 0.934 -1.203
YHO H5A H H 0.000 -1.940 2.224 0.014
YHO C1 C CH1 0.000 -3.555 0.828 0.424
YHO H1 H H 0.000 -3.734 1.372 1.362
YHO N1 N NH2 0.000 -4.593 1.151 -0.563
YHO HN1A H H 0.000 -5.158 0.415 -0.971
YHO HN1 H H 0.000 -4.751 2.112 -0.844
YHO C2 C CH1 0.000 -3.509 -0.692 0.682
YHO H2 H H 0.000 -4.069 -0.936 1.596
YHO O2 O OH1 0.000 -4.061 -1.394 -0.433
YHO HO2 H H 0.000 -4.008 -2.346 -0.272
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
YHO O4 n/a C4 START
YHO HO4 O4 . .
YHO C4 O4 C5 .
YHO H4 C4 . .
YHO C3 C4 O3 .
YHO H3 C3 . .
YHO O3 C3 HO3 .
YHO HO3 O3 . .
YHO C5 C4 C1 .
YHO H5 C5 . .
YHO H5A C5 . .
YHO C1 C5 C2 .
YHO H1 C1 . .
YHO N1 C1 HN1 .
YHO HN1A N1 . .
YHO HN1 N1 . .
YHO C2 C1 O2 .
YHO H2 C2 . .
YHO O2 C2 HO2 .
YHO HO2 O2 . END
YHO C3 C2 . 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
YHO O3 C3 single 1.432 0.020
YHO HO3 O3 single 0.967 0.020
YHO C3 C4 single 1.524 0.020
YHO C3 C2 single 1.524 0.020
YHO H3 C3 single 1.099 0.020
YHO C2 C1 single 1.524 0.020
YHO O2 C2 single 1.432 0.020
YHO H2 C2 single 1.099 0.020
YHO HO2 O2 single 0.967 0.020
YHO C1 C5 single 1.524 0.020
YHO N1 C1 single 1.450 0.020
YHO H1 C1 single 1.099 0.020
YHO HN1 N1 single 1.010 0.020
YHO HN1A N1 single 1.010 0.020
YHO C5 C4 single 1.524 0.020
YHO H5 C5 single 1.092 0.020
YHO H5A C5 single 1.092 0.020
YHO C4 O4 single 1.432 0.020
YHO H4 C4 single 1.099 0.020
YHO HO4 O4 single 0.967 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
YHO HO4 O4 C4 109.470 3.000
YHO O4 C4 H4 109.470 3.000
YHO O4 C4 C3 109.470 3.000
YHO O4 C4 C5 109.470 3.000
YHO H4 C4 C3 108.340 3.000
YHO H4 C4 C5 108.340 3.000
YHO C3 C4 C5 111.000 3.000
YHO C4 C3 H3 108.340 3.000
YHO C4 C3 O3 109.470 3.000
YHO C4 C3 C2 111.000 3.000
YHO H3 C3 O3 109.470 3.000
YHO H3 C3 C2 108.340 3.000
YHO O3 C3 C2 109.470 3.000
YHO C3 O3 HO3 109.470 3.000
YHO C4 C5 H5 109.470 3.000
YHO C4 C5 H5A 109.470 3.000
YHO C4 C5 C1 111.000 3.000
YHO H5 C5 H5A 107.900 3.000
YHO H5 C5 C1 109.470 3.000
YHO H5A C5 C1 109.470 3.000
YHO C5 C1 H1 108.340 3.000
YHO C5 C1 N1 109.470 3.000
YHO C5 C1 C2 111.000 3.000
YHO H1 C1 N1 109.470 3.000
YHO H1 C1 C2 108.340 3.000
YHO N1 C1 C2 109.470 3.000
YHO C1 N1 HN1A 120.000 3.000
YHO C1 N1 HN1 120.000 3.000
YHO HN1A N1 HN1 120.000 3.000
YHO C1 C2 H2 108.340 3.000
YHO C1 C2 O2 109.470 3.000
YHO C1 C2 C3 111.000 3.000
YHO H2 C2 O2 109.470 3.000
YHO H2 C2 C3 108.340 3.000
YHO O2 C2 C3 109.470 3.000
YHO C2 O2 HO2 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
YHO var_1 HO4 O4 C4 C5 65.243 20.000 1
YHO var_2 O4 C4 C3 O3 -30.000 20.000 3
YHO var_3 C4 C3 C2 C1 0.000 20.000 3
YHO var_4 C4 C3 O3 HO3 62.818 20.000 1
YHO var_5 O4 C4 C5 C1 150.000 20.000 3
YHO var_6 C4 C5 C1 C2 -30.000 20.000 3
YHO var_7 C5 C1 N1 HN1 -65.132 20.000 1
YHO var_8 C5 C1 C2 O2 -90.000 20.000 3
YHO var_9 C1 C2 O2 HO2 178.599 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
YHO chir_01 C3 O3 C2 C4 positiv
YHO chir_02 C2 C3 O2 C1 positiv
YHO chir_03 C1 C2 N1 C5 positiv
YHO chir_04 C4 C3 C5 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
YHO plan-1 N1 0.020
YHO plan-1 C1 0.000
YHO plan-1 HN1 0.000
YHO plan-1 HN1A 0.000
# ------------------------------------------------------
|
