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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
PTO PTO 'PSEUDOTROPINE ' non-polymer 25 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PTO
#
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
PTO O3 O OH1 0.000 0.000 0.000 0.000
PTO HO3 H H 0.000 0.383 0.792 0.402
PTO C3 C CH1 0.000 -1.411 -0.013 0.226
PTO H3 H H 0.000 -1.609 -0.020 1.307
PTO C2 C CH2 0.000 -2.017 -1.267 -0.411
PTO H22 H H 0.000 -1.651 -2.157 0.106
PTO H21 H H 0.000 -1.736 -1.318 -1.465
PTO C4 C CH2 0.000 -2.065 1.262 -0.418
PTO H41 H H 0.000 -1.797 1.329 -1.474
PTO H42 H H 0.000 -1.724 2.161 0.101
PTO C5 C CH1 0.000 -3.592 1.139 -0.282
PTO H5 H H 0.000 -4.111 2.060 -0.582
PTO C6 C CH2 0.000 -3.919 0.731 1.174
PTO H61 H H 0.000 -4.910 1.077 1.477
PTO H62 H H 0.000 -3.173 1.108 1.877
PTO C7 C CH2 0.000 -3.890 -0.811 1.168
PTO H72 H H 0.000 -4.859 -1.235 1.439
PTO H71 H H 0.000 -3.122 -1.203 1.838
PTO N8 N NT 0.000 -4.013 -0.034 -1.093
PTO C9 C CH3 0.000 -5.482 -0.061 -1.063
PTO H93 H H 0.000 -5.831 -0.884 -1.631
PTO H92 H H 0.000 -5.813 -0.157 -0.062
PTO H91 H H 0.000 -5.860 0.838 -1.476
PTO C1 C CH1 0.000 -3.548 -1.196 -0.290
PTO H1 H H 0.000 -4.033 -2.133 -0.597
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
PTO O3 n/a C3 START
PTO HO3 O3 . .
PTO C3 O3 C4 .
PTO H3 C3 . .
PTO C2 C3 H21 .
PTO H22 C2 . .
PTO H21 C2 . .
PTO C4 C3 C5 .
PTO H41 C4 . .
PTO H42 C4 . .
PTO C5 C4 N8 .
PTO H5 C5 . .
PTO C6 C5 C7 .
PTO H61 C6 . .
PTO H62 C6 . .
PTO C7 C6 H71 .
PTO H72 C7 . .
PTO H71 C7 . .
PTO N8 C5 C1 .
PTO C9 N8 H91 .
PTO H93 C9 . .
PTO H92 C9 . .
PTO H91 C9 . .
PTO C1 N8 H1 .
PTO H1 C1 . END
PTO C1 C2 . ADD
PTO C1 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
PTO C1 C2 single 1.524 0.020
PTO C1 C7 single 1.524 0.020
PTO C1 N8 single 1.469 0.020
PTO H1 C1 single 1.099 0.020
PTO C2 C3 single 1.524 0.020
PTO H21 C2 single 1.092 0.020
PTO H22 C2 single 1.092 0.020
PTO C4 C3 single 1.524 0.020
PTO C3 O3 single 1.432 0.020
PTO H3 C3 single 1.099 0.020
PTO C5 C4 single 1.524 0.020
PTO H41 C4 single 1.092 0.020
PTO H42 C4 single 1.092 0.020
PTO C6 C5 single 1.524 0.020
PTO N8 C5 single 1.469 0.020
PTO H5 C5 single 1.099 0.020
PTO C7 C6 single 1.524 0.020
PTO H61 C6 single 1.092 0.020
PTO H62 C6 single 1.092 0.020
PTO H71 C7 single 1.092 0.020
PTO H72 C7 single 1.092 0.020
PTO C9 N8 single 1.469 0.020
PTO H91 C9 single 1.059 0.020
PTO H92 C9 single 1.059 0.020
PTO H93 C9 single 1.059 0.020
PTO HO3 O3 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
PTO HO3 O3 C3 109.470 3.000
PTO O3 C3 H3 109.470 3.000
PTO O3 C3 C2 109.470 3.000
PTO O3 C3 C4 109.470 3.000
PTO H3 C3 C2 108.340 3.000
PTO H3 C3 C4 108.340 3.000
PTO C2 C3 C4 109.470 3.000
PTO C3 C2 H22 109.470 3.000
PTO C3 C2 H21 109.470 3.000
PTO C3 C2 C1 111.000 3.000
PTO H22 C2 H21 107.900 3.000
PTO H22 C2 C1 109.470 3.000
PTO H21 C2 C1 109.470 3.000
PTO C3 C4 H41 109.470 3.000
PTO C3 C4 H42 109.470 3.000
PTO C3 C4 C5 111.000 3.000
PTO H41 C4 H42 107.900 3.000
PTO H41 C4 C5 109.470 3.000
PTO H42 C4 C5 109.470 3.000
PTO C4 C5 H5 108.340 3.000
PTO C4 C5 C6 109.470 3.000
PTO C4 C5 N8 109.500 3.000
PTO H5 C5 C6 108.340 3.000
PTO H5 C5 N8 109.500 3.000
PTO C6 C5 N8 109.500 3.000
PTO C5 C6 H61 109.470 3.000
PTO C5 C6 H62 109.470 3.000
PTO C5 C6 C7 111.000 3.000
PTO H61 C6 H62 107.900 3.000
PTO H61 C6 C7 109.470 3.000
PTO H62 C6 C7 109.470 3.000
PTO C6 C7 H72 109.470 3.000
PTO C6 C7 H71 109.470 3.000
PTO C6 C7 C1 111.000 3.000
PTO H72 C7 H71 107.900 3.000
PTO H72 C7 C1 109.470 3.000
PTO H71 C7 C1 109.470 3.000
PTO C5 N8 C9 109.470 3.000
PTO C5 N8 C1 109.500 3.000
PTO C9 N8 C1 109.470 3.000
PTO N8 C9 H93 109.470 3.000
PTO N8 C9 H92 109.470 3.000
PTO N8 C9 H91 109.470 3.000
PTO H93 C9 H92 109.470 3.000
PTO H93 C9 H91 109.470 3.000
PTO H92 C9 H91 109.470 3.000
PTO N8 C1 H1 109.500 3.000
PTO N8 C1 C2 109.500 3.000
PTO N8 C1 C7 109.500 3.000
PTO C2 C1 C7 109.470 3.000
PTO H1 C1 C2 108.340 3.000
PTO H1 C1 C7 108.340 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
PTO var_1 HO3 O3 C3 C4 60.068 20.000 1
PTO var_2 O3 C3 C2 C1 180.000 20.000 3
PTO var_3 O3 C3 C4 C5 180.000 20.000 3
PTO var_4 C3 C4 C5 N8 -60.000 20.000 3
PTO var_5 C4 C5 C6 C7 -88.791 20.000 3
PTO var_6 C5 C6 C7 C1 -0.013 20.000 3
PTO var_7 C4 C5 N8 C1 60.000 20.000 1
PTO var_8 C5 N8 C9 H91 60.041 20.000 1
PTO var_9 C5 N8 C1 C2 -60.000 20.000 1
PTO var_10 N8 C1 C2 C3 60.000 20.000 3
PTO var_11 N8 C1 C7 C6 -25.159 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
PTO chir_01 C1 C2 C7 N8 negativ
PTO chir_02 C3 C2 C4 O3 positiv
PTO chir_03 C5 C4 C6 N8 positiv
PTO chir_04 N8 C1 C5 C9 positiv
# ------------------------------------------------------
|
