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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
YTB YTB '(1R,2R,3S,4R,5R)-5-aminocyclopentane' non-polymer 21 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YTB
#
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
YTB O2 O OH1 0.000 0.000 0.000 0.000
YTB HO2 H H 0.000 0.749 0.511 0.334
YTB C2 C CH1 0.000 -1.070 0.051 0.946
YTB H2 H H 0.000 -0.759 -0.389 1.904
YTB C3 C CH1 0.000 -1.546 1.511 1.149
YTB H3 H H 0.000 -2.108 1.611 2.088
YTB O3 O OH1 0.000 -0.437 2.413 1.123
YTB HO3 H H 0.000 -0.761 3.323 1.168
YTB C4 C CH1 0.000 -2.470 1.742 -0.072
YTB H4 H H 0.000 -3.188 2.547 0.136
YTB O4 O OH1 0.000 -1.696 2.050 -1.233
YTB HO4 H H 0.000 -1.244 2.894 -1.104
YTB C1 C CH1 0.000 -2.313 -0.678 0.396
YTB H1 H H 0.000 -2.854 -1.171 1.216
YTB N1 N NH2 0.000 -1.910 -1.670 -0.610
YTB HN1A H H 0.000 -2.220 -1.581 -1.571
YTB HN1 H H 0.000 -1.319 -2.451 -0.350
YTB C5 C CH1 0.000 -3.204 0.397 -0.252
YTB H5 H H 0.000 -3.338 0.181 -1.321
YTB O6 O OH1 0.000 -4.473 0.441 0.402
YTB HO6 H H 0.000 -5.025 1.118 -0.011
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
YTB O2 n/a C2 START
YTB HO2 O2 . .
YTB C2 O2 C1 .
YTB H2 C2 . .
YTB C3 C2 C4 .
YTB H3 C3 . .
YTB O3 C3 HO3 .
YTB HO3 O3 . .
YTB C4 C3 O4 .
YTB H4 C4 . .
YTB O4 C4 HO4 .
YTB HO4 O4 . .
YTB C1 C2 C5 .
YTB H1 C1 . .
YTB N1 C1 HN1 .
YTB HN1A N1 . .
YTB HN1 N1 . .
YTB C5 C1 O6 .
YTB H5 C5 . .
YTB O6 C5 HO6 .
YTB HO6 O6 . END
YTB C5 C4 . 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
YTB O6 C5 single 1.432 0.020
YTB HO6 O6 single 0.967 0.020
YTB C5 C4 single 1.524 0.020
YTB C5 C1 single 1.524 0.020
YTB H5 C5 single 1.099 0.020
YTB O4 C4 single 1.432 0.020
YTB C4 C3 single 1.524 0.020
YTB H4 C4 single 1.099 0.020
YTB HO4 O4 single 0.967 0.020
YTB O3 C3 single 1.432 0.020
YTB C3 C2 single 1.524 0.020
YTB H3 C3 single 1.099 0.020
YTB HO3 O3 single 0.967 0.020
YTB C1 C2 single 1.524 0.020
YTB N1 C1 single 1.450 0.020
YTB H1 C1 single 1.099 0.020
YTB HN1 N1 single 1.010 0.020
YTB HN1A N1 single 1.010 0.020
YTB C2 O2 single 1.432 0.020
YTB H2 C2 single 1.099 0.020
YTB HO2 O2 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
YTB HO2 O2 C2 109.470 3.000
YTB O2 C2 H2 109.470 3.000
YTB O2 C2 C3 109.470 3.000
YTB O2 C2 C1 109.470 3.000
YTB H2 C2 C3 108.340 3.000
YTB H2 C2 C1 108.340 3.000
YTB C3 C2 C1 111.000 3.000
YTB C2 C3 H3 108.340 3.000
YTB C2 C3 O3 109.470 3.000
YTB C2 C3 C4 111.000 3.000
YTB H3 C3 O3 109.470 3.000
YTB H3 C3 C4 108.340 3.000
YTB O3 C3 C4 109.470 3.000
YTB C3 O3 HO3 109.470 3.000
YTB C3 C4 H4 108.340 3.000
YTB C3 C4 O4 109.470 3.000
YTB C3 C4 C5 111.000 3.000
YTB H4 C4 O4 109.470 3.000
YTB H4 C4 C5 108.340 3.000
YTB O4 C4 C5 109.470 3.000
YTB C4 O4 HO4 109.470 3.000
YTB C2 C1 H1 108.340 3.000
YTB C2 C1 N1 109.470 3.000
YTB C2 C1 C5 111.000 3.000
YTB H1 C1 N1 109.470 3.000
YTB H1 C1 C5 108.340 3.000
YTB N1 C1 C5 109.470 3.000
YTB C1 N1 HN1A 120.000 3.000
YTB C1 N1 HN1 120.000 3.000
YTB HN1A N1 HN1 120.000 3.000
YTB C1 C5 H5 108.340 3.000
YTB C1 C5 O6 109.470 3.000
YTB C1 C5 C4 111.000 3.000
YTB H5 C5 O6 109.470 3.000
YTB H5 C5 C4 108.340 3.000
YTB O6 C5 C4 109.470 3.000
YTB C5 O6 HO6 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
YTB var_1 HO2 O2 C2 C1 176.192 20.000 1
YTB var_2 O2 C2 C3 C4 90.000 20.000 3
YTB var_3 C2 C3 O3 HO3 174.780 20.000 1
YTB var_4 C2 C3 C4 O4 -90.000 20.000 3
YTB var_5 C3 C4 O4 HO4 -65.204 20.000 1
YTB var_6 O2 C2 C1 C5 -90.000 20.000 3
YTB var_7 C2 C1 N1 HN1 62.837 20.000 1
YTB var_8 C2 C1 C5 O6 -120.000 20.000 3
YTB var_9 C1 C5 C4 C3 -30.000 20.000 3
YTB var_10 C1 C5 O6 HO6 179.993 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
YTB chir_01 C5 O6 C4 C1 negativ
YTB chir_02 C4 C5 O4 C3 positiv
YTB chir_03 C3 C4 O3 C2 positiv
YTB chir_04 C1 C5 N1 C2 negativ
YTB chir_05 C2 C3 C1 O2 negativ
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
YTB plan-1 N1 0.020
YTB plan-1 C1 0.000
YTB plan-1 HN1 0.000
YTB plan-1 HN1A 0.000
# ------------------------------------------------------
|
