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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
POT POT '(1S)-1-(PHENOXYMETHYL)PROPYL METHYLP' non-polymer 32 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_POT
#
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
POT CL1 CL CL 0.000 0.000 0.000 0.000
POT P P P 0.000 -0.524 0.263 1.916
POT O1 O O 0.000 0.447 1.142 2.647
POT C1 C CH3 0.000 -2.199 0.864 1.871
POT H13 H H 0.000 -2.461 1.236 2.825
POT H12 H H 0.000 -2.272 1.637 1.154
POT H11A H H 0.000 -2.846 0.070 1.607
POT O2 O O2 0.000 -0.628 -1.257 2.440
POT C2 C CH1 0.000 -1.197 -1.501 3.726
POT H2 H H 0.000 -2.234 -1.137 3.741
POT C3 C CH2 0.000 -1.183 -3.007 3.995
POT H31 H H 0.000 -1.647 -3.180 4.969
POT H32 H H 0.000 -0.142 -3.335 4.026
POT C4 C CH3 0.000 -1.934 -3.791 2.927
POT H43 H H 0.000 -1.507 -3.596 1.977
POT H42 H H 0.000 -1.868 -4.828 3.136
POT H41 H H 0.000 -2.953 -3.498 2.922
POT C5 C CH2 0.000 -0.381 -0.747 4.773
POT H51 H H 0.000 -0.431 0.324 4.565
POT H52 H H 0.000 0.658 -1.078 4.726
POT O3 O O2 0.000 -0.905 -1.005 6.072
POT C10 C CR6 0.000 -0.018 -0.953 7.114
POT C11 C CR16 0.000 1.084 -0.107 7.041
POT H11 H H 0.000 1.240 0.508 6.164
POT C6 C CR16 0.000 1.987 -0.055 8.102
POT H6 H H 0.000 2.846 0.602 8.051
POT C9 C CR16 0.000 -0.227 -1.748 8.236
POT H9 H H 0.000 -1.087 -2.404 8.285
POT C8 C CR16 0.000 0.676 -1.696 9.297
POT H8 H H 0.000 0.518 -2.313 10.174
POT C7 C CR16 0.000 1.783 -0.850 9.231
POT H7 H H 0.000 2.484 -0.810 10.055
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
POT CL1 n/a P START
POT P CL1 O2 .
POT O1 P . .
POT C1 P H11A .
POT H13 C1 . .
POT H12 C1 . .
POT H11A C1 . .
POT O2 P C2 .
POT C2 O2 C5 .
POT H2 C2 . .
POT C3 C2 C4 .
POT H31 C3 . .
POT H32 C3 . .
POT C4 C3 H41 .
POT H43 C4 . .
POT H42 C4 . .
POT H41 C4 . .
POT C5 C2 O3 .
POT H51 C5 . .
POT H52 C5 . .
POT O3 C5 C10 .
POT C10 O3 C9 .
POT C11 C10 C6 .
POT H11 C11 . .
POT C6 C11 H6 .
POT H6 C6 . .
POT C9 C10 C8 .
POT H9 C9 . .
POT C8 C9 C7 .
POT H8 C8 . .
POT C7 C8 H7 .
POT H7 C7 . END
POT C6 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
POT O2 P single 1.610 0.020
POT C1 P single 1.812 0.020
POT O1 P double 1.480 0.020
POT P CL1 single 2.150 0.020
POT H11A C1 single 1.059 0.020
POT H12 C1 single 1.059 0.020
POT H13 C1 single 1.059 0.020
POT C2 O2 single 1.426 0.020
POT C3 C2 single 1.524 0.020
POT C5 C2 single 1.524 0.020
POT H2 C2 single 1.099 0.020
POT C4 C3 single 1.513 0.020
POT H31 C3 single 1.092 0.020
POT H32 C3 single 1.092 0.020
POT H41 C4 single 1.059 0.020
POT H42 C4 single 1.059 0.020
POT H43 C4 single 1.059 0.020
POT O3 C5 single 1.426 0.020
POT H51 C5 single 1.092 0.020
POT H52 C5 single 1.092 0.020
POT C10 O3 single 1.370 0.020
POT C6 C11 single 1.390 0.020
POT C6 C7 double 1.390 0.020
POT H6 C6 single 1.083 0.020
POT C7 C8 single 1.390 0.020
POT H7 C7 single 1.083 0.020
POT C8 C9 double 1.390 0.020
POT H8 C8 single 1.083 0.020
POT C9 C10 single 1.390 0.020
POT H9 C9 single 1.083 0.020
POT C11 C10 double 1.390 0.020
POT H11 C11 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
POT CL1 P O1 109.500 3.000
POT CL1 P C1 109.500 3.000
POT CL1 P O2 109.500 3.000
POT O1 P C1 109.500 3.000
POT O1 P O2 109.500 3.000
POT C1 P O2 109.500 3.000
POT P C1 H13 109.500 3.000
POT P C1 H12 109.500 3.000
POT P C1 H11A 109.500 3.000
POT H13 C1 H12 109.470 3.000
POT H13 C1 H11A 109.470 3.000
POT H12 C1 H11A 109.470 3.000
POT P O2 C2 120.500 3.000
POT O2 C2 H2 109.470 3.000
POT O2 C2 C3 109.470 3.000
POT O2 C2 C5 109.470 3.000
POT H2 C2 C3 108.340 3.000
POT H2 C2 C5 108.340 3.000
POT C3 C2 C5 109.470 3.000
POT C2 C3 H31 109.470 3.000
POT C2 C3 H32 109.470 3.000
POT C2 C3 C4 111.000 3.000
POT H31 C3 H32 107.900 3.000
POT H31 C3 C4 109.470 3.000
POT H32 C3 C4 109.470 3.000
POT C3 C4 H43 109.470 3.000
POT C3 C4 H42 109.470 3.000
POT C3 C4 H41 109.470 3.000
POT H43 C4 H42 109.470 3.000
POT H43 C4 H41 109.470 3.000
POT H42 C4 H41 109.470 3.000
POT C2 C5 H51 109.470 3.000
POT C2 C5 H52 109.470 3.000
POT C2 C5 O3 109.470 3.000
POT H51 C5 H52 107.900 3.000
POT H51 C5 O3 109.470 3.000
POT H52 C5 O3 109.470 3.000
POT C5 O3 C10 120.000 3.000
POT O3 C10 C11 120.000 3.000
POT O3 C10 C9 120.000 3.000
POT C11 C10 C9 120.000 3.000
POT C10 C11 H11 120.000 3.000
POT C10 C11 C6 120.000 3.000
POT H11 C11 C6 120.000 3.000
POT C11 C6 H6 120.000 3.000
POT C11 C6 C7 120.000 3.000
POT H6 C6 C7 120.000 3.000
POT C10 C9 H9 120.000 3.000
POT C10 C9 C8 120.000 3.000
POT H9 C9 C8 120.000 3.000
POT C9 C8 H8 120.000 3.000
POT C9 C8 C7 120.000 3.000
POT H8 C8 C7 120.000 3.000
POT C8 C7 H7 120.000 3.000
POT C8 C7 C6 120.000 3.000
POT H7 C7 C6 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
POT var_1 CL1 P C1 H11A 73.117 20.000 1
POT var_2 CL1 P O2 C2 -169.907 20.000 1
POT var_3 P O2 C2 C5 -58.746 20.000 1
POT var_4 O2 C2 C3 C4 -57.537 20.000 3
POT var_5 C2 C3 C4 H41 -62.064 20.000 3
POT var_6 O2 C2 C5 O3 -178.310 20.000 3
POT var_7 C2 C5 O3 C10 150.887 20.000 1
POT var_8 C5 O3 C10 C9 -149.971 20.000 1
POT CONST_1 O3 C10 C11 C6 180.000 0.000 0
POT CONST_2 C10 C11 C6 C7 0.000 0.000 0
POT CONST_3 C11 C6 C7 C8 0.000 0.000 0
POT CONST_4 O3 C10 C9 C8 180.000 0.000 0
POT CONST_5 C10 C9 C8 C7 0.000 0.000 0
POT CONST_6 C9 C8 C7 C6 0.000 0.000 0
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
POT chir_01 C2 O2 C3 C5 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
POT plan-1 C6 0.020
POT plan-1 C7 0.020
POT plan-1 C11 0.020
POT plan-1 H6 0.020
POT plan-1 C8 0.020
POT plan-1 C9 0.020
POT plan-1 C10 0.020
POT plan-1 H7 0.020
POT plan-1 H8 0.020
POT plan-1 H9 0.020
POT plan-1 O3 0.020
POT plan-1 H11 0.020
# ------------------------------------------------------
|
