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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
PFT PFT '4-(1,3-dihydro-2H-isoindol-2-ylcarbo' non-polymer 32 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFT
#
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
PFT O6 O O 0.000 0.000 0.000 0.000
PFT C2 C C 0.000 -1.175 -0.192 -0.247
PFT C5 C CR6 0.000 -2.207 0.191 0.730
PFT C10 C CR16 0.000 -3.240 -0.697 1.048
PFT H10 H H 0.000 -3.281 -1.670 0.575
PFT C15 C CR16 0.000 -4.202 -0.334 1.961
PFT H15 H H 0.000 -5.001 -1.023 2.205
PFT C18 C CR6 0.000 -4.152 0.915 2.573
PFT O19 O OH1 0.000 -5.105 1.264 3.474
PFT HO19 H H 0.000 -5.839 1.693 3.015
PFT C13 C CR16 0.000 -3.136 1.806 2.263
PFT H13 H H 0.000 -3.104 2.778 2.739
PFT C9 C CR6 0.000 -2.162 1.453 1.344
PFT O14 O OH1 0.000 -1.166 2.322 1.039
PFT HO14 H H 0.000 -1.439 2.874 0.294
PFT N1 N N 0.000 -1.533 -0.758 -1.418
PFT C4 C CH2 0.000 -2.887 -1.150 -1.820
PFT H4 H H 0.000 -3.546 -0.280 -1.833
PFT H41 H H 0.000 -3.286 -1.897 -1.130
PFT C8 C CR6 0.000 -2.802 -1.738 -3.206
PFT C12 C CR16 0.000 -3.779 -2.256 -4.038
PFT H12 H H 0.000 -4.811 -2.280 -3.711
PFT C17 C CR16 0.000 -3.439 -2.744 -5.285
PFT H17 H H 0.000 -4.205 -3.149 -5.935
PFT C16 C CR16 0.000 -2.122 -2.716 -5.702
PFT H16 H H 0.000 -1.854 -3.098 -6.680
PFT C11 C CR16 0.000 -1.146 -2.201 -4.871
PFT H11 H H 0.000 -0.113 -2.181 -5.197
PFT C7 C CR6 0.000 -1.485 -1.711 -3.621
PFT C3 C CH2 0.000 -0.642 -1.102 -2.530
PFT H2 H H 0.000 -0.145 -0.200 -2.893
PFT H3 H H 0.000 0.109 -1.818 -2.188
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
PFT O6 n/a C2 START
PFT C2 O6 N1 .
PFT C5 C2 C10 .
PFT C10 C5 C15 .
PFT H10 C10 . .
PFT C15 C10 C18 .
PFT H15 C15 . .
PFT C18 C15 C13 .
PFT O19 C18 HO19 .
PFT HO19 O19 . .
PFT C13 C18 C9 .
PFT H13 C13 . .
PFT C9 C13 O14 .
PFT O14 C9 HO14 .
PFT HO14 O14 . .
PFT N1 C2 C4 .
PFT C4 N1 C8 .
PFT H4 C4 . .
PFT H41 C4 . .
PFT C8 C4 C12 .
PFT C12 C8 C17 .
PFT H12 C12 . .
PFT C17 C12 C16 .
PFT H17 C17 . .
PFT C16 C17 C11 .
PFT H16 C16 . .
PFT C11 C16 C7 .
PFT H11 C11 . .
PFT C7 C11 C3 .
PFT C3 C7 H3 .
PFT H2 C3 . .
PFT H3 C3 . END
PFT N1 C3 . ADD
PFT C5 C9 . ADD
PFT C7 C8 . 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
PFT N1 C2 single 1.330 0.020
PFT N1 C3 single 1.455 0.020
PFT C4 N1 single 1.455 0.020
PFT C5 C2 single 1.500 0.020
PFT C2 O6 double 1.220 0.020
PFT C3 C7 single 1.511 0.020
PFT C8 C4 single 1.511 0.020
PFT C5 C9 double 1.487 0.020
PFT C10 C5 single 1.390 0.020
PFT C7 C8 double 1.487 0.020
PFT C7 C11 single 1.390 0.020
PFT C12 C8 single 1.390 0.020
PFT C9 C13 single 1.390 0.020
PFT O14 C9 single 1.362 0.020
PFT C15 C10 double 1.390 0.020
PFT C11 C16 double 1.390 0.020
PFT C17 C12 double 1.390 0.020
PFT C13 C18 double 1.390 0.020
PFT C18 C15 single 1.390 0.020
PFT C16 C17 single 1.390 0.020
PFT O19 C18 single 1.362 0.020
PFT H3 C3 single 1.092 0.020
PFT H2 C3 single 1.092 0.020
PFT H4 C4 single 1.092 0.020
PFT H41 C4 single 1.092 0.020
PFT H10 C10 single 1.083 0.020
PFT H11 C11 single 1.083 0.020
PFT H12 C12 single 1.083 0.020
PFT H13 C13 single 1.083 0.020
PFT HO14 O14 single 0.967 0.020
PFT H15 C15 single 1.083 0.020
PFT H16 C16 single 1.083 0.020
PFT H17 C17 single 1.083 0.020
PFT HO19 O19 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
PFT O6 C2 C5 120.500 3.000
PFT O6 C2 N1 123.000 3.000
PFT C5 C2 N1 120.000 3.000
PFT C2 C5 C10 120.000 3.000
PFT C2 C5 C9 120.000 3.000
PFT C10 C5 C9 120.000 3.000
PFT C5 C10 H10 120.000 3.000
PFT C5 C10 C15 120.000 3.000
PFT H10 C10 C15 120.000 3.000
PFT C10 C15 H15 120.000 3.000
PFT C10 C15 C18 120.000 3.000
PFT H15 C15 C18 120.000 3.000
PFT C15 C18 O19 120.000 3.000
PFT C15 C18 C13 120.000 3.000
PFT O19 C18 C13 120.000 3.000
PFT C18 O19 HO19 109.470 3.000
PFT C18 C13 H13 120.000 3.000
PFT C18 C13 C9 120.000 3.000
PFT H13 C13 C9 120.000 3.000
PFT C13 C9 O14 120.000 3.000
PFT C13 C9 C5 120.000 3.000
PFT O14 C9 C5 120.000 3.000
PFT C9 O14 HO14 109.470 3.000
PFT C2 N1 C4 127.000 3.000
PFT C2 N1 C3 127.000 3.000
PFT C4 N1 C3 120.000 3.000
PFT N1 C4 H4 109.470 3.000
PFT N1 C4 H41 109.470 3.000
PFT N1 C4 C8 109.470 3.000
PFT H4 C4 H41 107.900 3.000
PFT H4 C4 C8 109.470 3.000
PFT H41 C4 C8 109.470 3.000
PFT C4 C8 C12 120.000 3.000
PFT C4 C8 C7 120.000 3.000
PFT C12 C8 C7 120.000 3.000
PFT C8 C12 H12 120.000 3.000
PFT C8 C12 C17 120.000 3.000
PFT H12 C12 C17 120.000 3.000
PFT C12 C17 H17 120.000 3.000
PFT C12 C17 C16 120.000 3.000
PFT H17 C17 C16 120.000 3.000
PFT C17 C16 H16 120.000 3.000
PFT C17 C16 C11 120.000 3.000
PFT H16 C16 C11 120.000 3.000
PFT C16 C11 H11 120.000 3.000
PFT C16 C11 C7 120.000 3.000
PFT H11 C11 C7 120.000 3.000
PFT C11 C7 C3 120.000 3.000
PFT C11 C7 C8 120.000 3.000
PFT C3 C7 C8 120.000 3.000
PFT C7 C3 H2 109.470 3.000
PFT C7 C3 H3 109.470 3.000
PFT C7 C3 N1 109.470 3.000
PFT H2 C3 H3 107.900 3.000
PFT H2 C3 N1 109.470 3.000
PFT H3 C3 N1 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
PFT var_1 O6 C2 C5 C10 -133.545 20.000 1
PFT CONST_1 C2 C5 C9 C13 180.000 0.000 0
PFT CONST_2 C2 C5 C10 C15 180.000 0.000 0
PFT CONST_3 C5 C10 C15 C18 0.000 0.000 0
PFT CONST_4 C10 C15 C18 C13 0.000 0.000 0
PFT var_2 C15 C18 O19 HO19 -89.766 20.000 1
PFT CONST_5 C15 C18 C13 C9 0.000 0.000 0
PFT CONST_6 C18 C13 C9 O14 180.000 0.000 0
PFT var_3 C13 C9 O14 HO14 -90.030 20.000 1
PFT CONST_7 O6 C2 N1 C4 180.000 0.000 0
PFT var_4 C2 N1 C3 C7 180.000 20.000 1
PFT var_5 C2 N1 C4 C8 180.000 20.000 1
PFT var_6 N1 C4 C8 C12 180.000 20.000 2
PFT CONST_8 C4 C8 C12 C17 180.000 0.000 0
PFT CONST_9 C8 C12 C17 C16 0.000 0.000 0
PFT CONST_10 C12 C17 C16 C11 0.000 0.000 0
PFT CONST_11 C17 C16 C11 C7 0.000 0.000 0
PFT CONST_12 C16 C11 C7 C3 180.000 0.000 0
PFT CONST_13 C11 C7 C8 C4 180.000 0.000 0
PFT var_7 C11 C7 C3 N1 180.000 20.000 2
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
PFT plan-1 N1 0.020
PFT plan-1 C2 0.020
PFT plan-1 C3 0.020
PFT plan-1 C4 0.020
PFT plan-2 C2 0.020
PFT plan-2 N1 0.020
PFT plan-2 C5 0.020
PFT plan-2 O6 0.020
PFT plan-3 C5 0.020
PFT plan-3 C2 0.020
PFT plan-3 C9 0.020
PFT plan-3 C10 0.020
PFT plan-3 C13 0.020
PFT plan-3 C15 0.020
PFT plan-3 C18 0.020
PFT plan-3 O14 0.020
PFT plan-3 H10 0.020
PFT plan-3 H13 0.020
PFT plan-3 H15 0.020
PFT plan-3 O19 0.020
PFT plan-4 C7 0.020
PFT plan-4 C3 0.020
PFT plan-4 C8 0.020
PFT plan-4 C11 0.020
PFT plan-4 C12 0.020
PFT plan-4 C16 0.020
PFT plan-4 C17 0.020
PFT plan-4 C4 0.020
PFT plan-4 H11 0.020
PFT plan-4 H12 0.020
PFT plan-4 H16 0.020
PFT plan-4 H17 0.020
# ------------------------------------------------------
|
