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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
PCO PCO '2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYL' non-polymer 38 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCO
#
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
PCO O18 O O 0.000 0.000 0.000 0.000
PCO C17 C C 0.000 -0.850 0.431 -0.751
PCO N19 N NH1 0.000 -0.548 0.675 -2.042
PCO HN19 H H 0.000 -1.256 1.034 -2.667
PCO C23 C C1 0.000 0.747 0.430 -2.516
PCO HC23 H H 0.000 1.501 0.048 -1.850
PCO C24 C C1 0.000 1.044 0.670 -3.786
PCO HC24 H H 0.000 2.040 0.482 -4.151
PCO S25 S SH1 0.000 -0.190 1.296 -4.876
PCO HS25 H H 0.000 0.318 1.466 -6.101
PCO C16 C CH2 0.000 -2.243 0.694 -0.240
PCO H161 H H 0.000 -2.956 0.084 -0.799
PCO H162 H H 0.000 -2.486 1.751 -0.374
PCO C15 C CH2 0.000 -2.318 0.337 1.245
PCO H151 H H 0.000 -1.604 0.947 1.802
PCO H152 H H 0.000 -2.074 -0.720 1.377
PCO N14 N NH1 0.000 -3.672 0.592 1.741
PCO HN14 H H 0.000 -4.379 0.950 1.116
PCO C12 C C 0.000 -3.974 0.349 3.031
PCO O13 O O 0.000 -3.144 -0.144 3.766
PCO C10 C CH1 0.000 -5.343 0.689 3.563
PCO HC10 H H 0.000 -5.602 1.718 3.274
PCO O11 O OH1 0.000 -5.342 0.580 4.987
PCO HO11 H H 0.000 -5.114 -0.325 5.240
PCO C7 C CT 0.000 -6.372 -0.279 2.978
PCO C8 C CH3 0.000 -6.479 -0.058 1.467
PCO HC83 H H 0.000 -7.273 -0.642 1.079
PCO HC82 H H 0.000 -6.666 0.966 1.271
PCO HC81 H H 0.000 -5.571 -0.346 1.002
PCO C9 C CH3 0.000 -7.735 -0.028 3.626
PCO HC93 H H 0.000 -8.070 0.946 3.381
PCO HC92 H H 0.000 -8.433 -0.741 3.270
PCO HC91 H H 0.000 -7.648 -0.116 4.679
PCO C6 C CH2 0.000 -5.933 -1.718 3.252
PCO HC61 H H 0.000 -5.856 -1.875 4.330
PCO HC62 H H 0.000 -4.960 -1.895 2.789
PCO O5 O OH1 0.000 -6.895 -2.622 2.705
PCO HO5 H H 0.000 -6.617 -3.531 2.879
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
PCO O18 n/a C17 START
PCO C17 O18 C16 .
PCO N19 C17 C23 .
PCO HN19 N19 . .
PCO C23 N19 C24 .
PCO HC23 C23 . .
PCO C24 C23 S25 .
PCO HC24 C24 . .
PCO S25 C24 HS25 .
PCO HS25 S25 . .
PCO C16 C17 C15 .
PCO H161 C16 . .
PCO H162 C16 . .
PCO C15 C16 N14 .
PCO H151 C15 . .
PCO H152 C15 . .
PCO N14 C15 C12 .
PCO HN14 N14 . .
PCO C12 N14 C10 .
PCO O13 C12 . .
PCO C10 C12 C7 .
PCO HC10 C10 . .
PCO O11 C10 HO11 .
PCO HO11 O11 . .
PCO C7 C10 C6 .
PCO C8 C7 HC81 .
PCO HC83 C8 . .
PCO HC82 C8 . .
PCO HC81 C8 . .
PCO C9 C7 HC91 .
PCO HC93 C9 . .
PCO HC92 C9 . .
PCO HC91 C9 . .
PCO C6 C7 O5 .
PCO HC61 C6 . .
PCO HC62 C6 . .
PCO O5 C6 HO5 .
PCO HO5 O5 . END
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
PCO C23 N19 single 1.330 0.020
PCO C24 C23 double 1.330 0.020
PCO HC23 C23 single 1.077 0.020
PCO N19 C17 single 1.330 0.020
PCO HN19 N19 single 1.010 0.020
PCO C16 C17 single 1.510 0.020
PCO C17 O18 double 1.220 0.020
PCO C15 C16 single 1.524 0.020
PCO H161 C16 single 1.092 0.020
PCO H162 C16 single 1.092 0.020
PCO N14 C15 single 1.450 0.020
PCO H151 C15 single 1.092 0.020
PCO H152 C15 single 1.092 0.020
PCO C12 N14 single 1.330 0.020
PCO HN14 N14 single 1.010 0.020
PCO C10 C12 single 1.500 0.020
PCO O13 C12 double 1.220 0.020
PCO C7 C10 single 1.524 0.020
PCO O11 C10 single 1.432 0.020
PCO HC10 C10 single 1.099 0.020
PCO C6 C7 single 1.524 0.020
PCO C8 C7 single 1.524 0.020
PCO C9 C7 single 1.524 0.020
PCO O5 C6 single 1.432 0.020
PCO HC61 C6 single 1.092 0.020
PCO HC62 C6 single 1.092 0.020
PCO HO5 O5 single 0.967 0.020
PCO HC81 C8 single 1.059 0.020
PCO HC82 C8 single 1.059 0.020
PCO HC83 C8 single 1.059 0.020
PCO HC91 C9 single 1.059 0.020
PCO HC92 C9 single 1.059 0.020
PCO HC93 C9 single 1.059 0.020
PCO HO11 O11 single 0.967 0.020
PCO S25 C24 single 1.690 0.020
PCO HC24 C24 single 1.077 0.020
PCO HS25 S25 single 1.330 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
PCO O18 C17 N19 123.000 3.000
PCO O18 C17 C16 120.500 3.000
PCO N19 C17 C16 116.500 3.000
PCO C17 N19 HN19 120.000 3.000
PCO C17 N19 C23 120.000 3.000
PCO HN19 N19 C23 120.000 3.000
PCO N19 C23 HC23 120.000 3.000
PCO N19 C23 C24 120.000 3.000
PCO HC23 C23 C24 120.000 3.000
PCO C23 C24 HC24 120.000 3.000
PCO C23 C24 S25 120.000 3.000
PCO HC24 C24 S25 120.000 3.000
PCO C24 S25 HS25 109.500 3.000
PCO C17 C16 H161 109.470 3.000
PCO C17 C16 H162 109.470 3.000
PCO C17 C16 C15 109.470 3.000
PCO H161 C16 H162 107.900 3.000
PCO H161 C16 C15 109.470 3.000
PCO H162 C16 C15 109.470 3.000
PCO C16 C15 H151 109.470 3.000
PCO C16 C15 H152 109.470 3.000
PCO C16 C15 N14 112.000 3.000
PCO H151 C15 H152 107.900 3.000
PCO H151 C15 N14 109.470 3.000
PCO H152 C15 N14 109.470 3.000
PCO C15 N14 HN14 118.500 3.000
PCO C15 N14 C12 121.500 3.000
PCO HN14 N14 C12 120.000 3.000
PCO N14 C12 O13 123.000 3.000
PCO N14 C12 C10 116.500 3.000
PCO O13 C12 C10 120.500 3.000
PCO C12 C10 HC10 108.810 3.000
PCO C12 C10 O11 109.470 3.000
PCO C12 C10 C7 109.470 3.000
PCO HC10 C10 O11 109.470 3.000
PCO HC10 C10 C7 108.340 3.000
PCO O11 C10 C7 109.470 3.000
PCO C10 O11 HO11 109.470 3.000
PCO C10 C7 C8 111.000 3.000
PCO C10 C7 C9 111.000 3.000
PCO C10 C7 C6 111.000 3.000
PCO C8 C7 C9 111.000 3.000
PCO C8 C7 C6 111.000 3.000
PCO C9 C7 C6 111.000 3.000
PCO C7 C8 HC83 109.470 3.000
PCO C7 C8 HC82 109.470 3.000
PCO C7 C8 HC81 109.470 3.000
PCO HC83 C8 HC82 109.470 3.000
PCO HC83 C8 HC81 109.470 3.000
PCO HC82 C8 HC81 109.470 3.000
PCO C7 C9 HC93 109.470 3.000
PCO C7 C9 HC92 109.470 3.000
PCO C7 C9 HC91 109.470 3.000
PCO HC93 C9 HC92 109.470 3.000
PCO HC93 C9 HC91 109.470 3.000
PCO HC92 C9 HC91 109.470 3.000
PCO C7 C6 HC61 109.470 3.000
PCO C7 C6 HC62 109.470 3.000
PCO C7 C6 O5 109.470 3.000
PCO HC61 C6 HC62 107.900 3.000
PCO HC61 C6 O5 109.470 3.000
PCO HC62 C6 O5 109.470 3.000
PCO C6 O5 HO5 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
PCO CONST_1 O18 C17 N19 C23 0.000 0.000 0
PCO var_1 C17 N19 C23 C24 -179.982 20.000 1
PCO CONST_2 N19 C23 C24 S25 -0.014 0.000 0
PCO var_2 C23 C24 S25 HS25 179.979 20.000 1
PCO var_3 O18 C17 C16 C15 -0.004 20.000 3
PCO var_4 C17 C16 C15 N14 -179.998 20.000 3
PCO var_5 C16 C15 N14 C12 -179.962 20.000 3
PCO CONST_3 C15 N14 C12 C10 180.000 0.000 0
PCO var_6 N14 C12 C10 C7 70.808 20.000 3
PCO var_7 C12 C10 O11 HO11 -60.017 20.000 1
PCO var_8 C12 C10 C7 C6 54.104 20.000 1
PCO var_9 C10 C7 C8 HC81 66.917 20.000 1
PCO var_10 C10 C7 C9 HC91 -56.194 20.000 1
PCO var_11 C10 C7 C6 O5 -179.977 20.000 1
PCO var_12 C7 C6 O5 HO5 -179.946 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
PCO chir_01 C10 C12 C7 O11 negativ
PCO chir_02 C7 C10 C6 C8 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
PCO plan-1 C23 0.020
PCO plan-1 N19 0.020
PCO plan-1 C24 0.020
PCO plan-1 HC23 0.020
PCO plan-1 S25 0.020
PCO plan-1 HC24 0.020
PCO plan-1 HN19 0.020
PCO plan-2 N19 0.020
PCO plan-2 C23 0.020
PCO plan-2 C17 0.020
PCO plan-2 HN19 0.020
PCO plan-2 HC23 0.020
PCO plan-3 C17 0.020
PCO plan-3 N19 0.020
PCO plan-3 C16 0.020
PCO plan-3 O18 0.020
PCO plan-3 HN19 0.020
PCO plan-4 N14 0.020
PCO plan-4 C15 0.020
PCO plan-4 C12 0.020
PCO plan-4 HN14 0.020
PCO plan-5 C12 0.020
PCO plan-5 N14 0.020
PCO plan-5 C10 0.020
PCO plan-5 O13 0.020
PCO plan-5 HN14 0.020
# ------------------------------------------------------
|
