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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
PIC PIC '6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTH' non-polymer 28 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIC
#
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
PIC OP3 O O 0.000 0.000 0.000 0.000
PIC P P P 0.000 -1.420 -0.393 0.141
PIC OP1 O OH1 0.000 -1.635 -1.126 1.559
PIC HOP1 H H 0.000 -1.147 -1.935 1.764
PIC OP2 O OH1 0.000 -1.818 -1.400 -1.049
PIC HOP2 H H 0.000 -2.716 -1.755 -1.102
PIC C1 C CT 0.000 -2.472 1.092 0.060
PIC F1 F F 0.000 -2.355 1.677 -1.206
PIC F2 F F 0.000 -2.064 2.007 1.036
PIC C2 C CR6 0.000 -3.908 0.705 0.303
PIC C11 C CR16 0.000 -4.397 0.707 1.574
PIC HC11 H H 0.000 -3.758 0.986 2.402
PIC C10 C CR66 0.000 -5.734 0.348 1.807
PIC C9 C CR16 0.000 -6.267 0.341 3.108
PIC HC9 H H 0.000 -5.644 0.617 3.949
PIC C8 C CR16 0.000 -7.562 -0.011 3.310
PIC HC8 H H 0.000 -7.966 -0.013 4.315
PIC C5 C CR66 0.000 -6.554 -0.015 0.710
PIC C4 C CR16 0.000 -6.015 -0.006 -0.589
PIC HC4 H H 0.000 -6.632 -0.280 -1.437
PIC C3 C CR16 0.000 -4.715 0.348 -0.775
PIC HC3 H H 0.000 -4.301 0.353 -1.776
PIC C6 C CR16 0.000 -7.890 -0.381 0.936
PIC HC6 H H 0.000 -8.526 -0.668 0.108
PIC C7 C CR6 0.000 -8.388 -0.372 2.229
PIC C12 C C 0.000 -9.793 -0.751 2.476
PIC O1 O OC -0.500 -10.247 -0.749 3.642
PIC O2 O OC -0.500 -10.532 -1.073 1.519
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
PIC OP3 n/a P START
PIC P OP3 C1 .
PIC OP1 P HOP1 .
PIC HOP1 OP1 . .
PIC OP2 P HOP2 .
PIC HOP2 OP2 . .
PIC C1 P C2 .
PIC F1 C1 . .
PIC F2 C1 . .
PIC C2 C1 C11 .
PIC C11 C2 C10 .
PIC HC11 C11 . .
PIC C10 C11 C5 .
PIC C9 C10 C8 .
PIC HC9 C9 . .
PIC C8 C9 HC8 .
PIC HC8 C8 . .
PIC C5 C10 C6 .
PIC C4 C5 C3 .
PIC HC4 C4 . .
PIC C3 C4 HC3 .
PIC HC3 C3 . .
PIC C6 C5 C7 .
PIC HC6 C6 . .
PIC C7 C6 C12 .
PIC C12 C7 O2 .
PIC O1 C12 . .
PIC O2 C12 . END
PIC C2 C3 . ADD
PIC 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
PIC C2 C1 single 1.500 0.020
PIC F1 C1 single 1.320 0.020
PIC F2 C1 single 1.320 0.020
PIC C1 P single 1.812 0.020
PIC C2 C3 single 1.390 0.020
PIC C11 C2 double 1.390 0.020
PIC C3 C4 double 1.390 0.020
PIC HC3 C3 single 1.083 0.020
PIC C7 C8 single 1.390 0.020
PIC C12 C7 single 1.500 0.020
PIC C7 C6 double 1.390 0.020
PIC C8 C9 double 1.390 0.020
PIC HC8 C8 single 1.083 0.020
PIC C9 C10 single 1.390 0.020
PIC HC9 C9 single 1.083 0.020
PIC C10 C11 single 1.390 0.020
PIC C5 C10 double 1.490 0.020
PIC HC11 C11 single 1.083 0.020
PIC O1 C12 deloc 1.250 0.020
PIC O2 C12 deloc 1.250 0.020
PIC C4 C5 single 1.390 0.020
PIC HC4 C4 single 1.083 0.020
PIC C6 C5 single 1.390 0.020
PIC HC6 C6 single 1.083 0.020
PIC OP1 P single 1.610 0.020
PIC OP2 P single 1.610 0.020
PIC P OP3 double 1.480 0.020
PIC HOP1 OP1 single 0.967 0.020
PIC HOP2 OP2 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
PIC OP3 P OP1 109.500 3.000
PIC OP3 P OP2 109.500 3.000
PIC OP3 P C1 109.500 3.000
PIC OP1 P OP2 109.500 3.000
PIC OP1 P C1 109.500 3.000
PIC OP2 P C1 109.500 3.000
PIC P OP1 HOP1 120.000 3.000
PIC P OP2 HOP2 120.000 3.000
PIC P C1 F1 109.500 3.000
PIC P C1 F2 109.500 3.000
PIC P C1 C2 109.500 3.000
PIC F1 C1 F2 109.470 3.000
PIC F1 C1 C2 109.470 3.000
PIC F2 C1 C2 109.470 3.000
PIC C1 C2 C11 120.000 3.000
PIC C1 C2 C3 120.000 3.000
PIC C11 C2 C3 120.000 3.000
PIC C2 C11 HC11 120.000 3.000
PIC C2 C11 C10 120.000 3.000
PIC HC11 C11 C10 120.000 3.000
PIC C11 C10 C9 120.000 3.000
PIC C11 C10 C5 120.000 3.000
PIC C9 C10 C5 120.000 3.000
PIC C10 C9 HC9 120.000 3.000
PIC C10 C9 C8 120.000 3.000
PIC HC9 C9 C8 120.000 3.000
PIC C9 C8 HC8 120.000 3.000
PIC C9 C8 C7 120.000 3.000
PIC HC8 C8 C7 120.000 3.000
PIC C10 C5 C4 120.000 3.000
PIC C10 C5 C6 120.000 3.000
PIC C4 C5 C6 120.000 3.000
PIC C5 C4 HC4 120.000 3.000
PIC C5 C4 C3 120.000 3.000
PIC HC4 C4 C3 120.000 3.000
PIC C4 C3 HC3 120.000 3.000
PIC C4 C3 C2 120.000 3.000
PIC HC3 C3 C2 120.000 3.000
PIC C5 C6 HC6 120.000 3.000
PIC C5 C6 C7 120.000 3.000
PIC HC6 C6 C7 120.000 3.000
PIC C6 C7 C12 120.000 3.000
PIC C6 C7 C8 120.000 3.000
PIC C12 C7 C8 120.000 3.000
PIC C7 C12 O1 120.000 3.000
PIC C7 C12 O2 120.000 3.000
PIC O1 C12 O2 123.000 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
PIC var_1 OP3 P OP1 HOP1 -59.967 20.000 1
PIC var_2 OP3 P OP2 HOP2 179.888 20.000 1
PIC var_3 OP3 P C1 C2 -175.914 20.000 1
PIC var_4 P C1 C2 C11 90.247 20.000 1
PIC CONST_1 C1 C2 C3 C4 180.000 0.000 0
PIC CONST_2 C1 C2 C11 C10 180.000 0.000 0
PIC CONST_3 C2 C11 C10 C5 0.000 0.000 0
PIC CONST_4 C11 C10 C9 C8 180.000 0.000 0
PIC CONST_5 C10 C9 C8 C7 0.000 0.000 0
PIC CONST_6 C11 C10 C5 C6 180.000 0.000 0
PIC CONST_7 C10 C5 C4 C3 0.000 0.000 0
PIC CONST_8 C5 C4 C3 C2 0.000 0.000 0
PIC CONST_9 C10 C5 C6 C7 0.000 0.000 0
PIC CONST_10 C5 C6 C7 C12 180.000 0.000 0
PIC CONST_11 C6 C7 C8 C9 0.000 0.000 0
PIC var_5 C6 C7 C12 O2 -0.296 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
PIC chir_01 C1 C2 F1 F2 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
PIC plan-1 C2 0.020
PIC plan-1 C1 0.020
PIC plan-1 C3 0.020
PIC plan-1 C11 0.020
PIC plan-1 C4 0.020
PIC plan-1 HC3 0.020
PIC plan-1 C10 0.020
PIC plan-1 HC11 0.020
PIC plan-1 C5 0.020
PIC plan-1 HC4 0.020
PIC plan-1 C6 0.020
PIC plan-1 C7 0.020
PIC plan-1 HC6 0.020
PIC plan-1 C8 0.020
PIC plan-1 C9 0.020
PIC plan-1 C12 0.020
PIC plan-1 HC8 0.020
PIC plan-1 HC9 0.020
PIC plan-2 C12 0.020
PIC plan-2 C7 0.020
PIC plan-2 O1 0.020
PIC plan-2 O2 0.020
# ------------------------------------------------------
|
