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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
PFE PFE '{4-[3-(6,7-DIETHOXY-QUINAZOLIN-4-YLA' non-polymer 52 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFE
#
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
PFE O51 O OH1 0.000 0.000 0.000 0.000
PFE H51 H H 0.000 0.606 -0.023 0.753
PFE C47 C CH2 0.000 -0.870 1.126 0.125
PFE H471 H H 0.000 -0.276 2.043 0.146
PFE H472 H H 0.000 -1.441 1.043 1.052
PFE C48 C CR5 0.000 -1.814 1.165 -1.048
PFE N44 N NRD5 0.000 -3.000 0.618 -1.166
PFE C40 C CR5 0.000 -3.711 0.741 -2.274
PFE C43 C CR15 0.000 -3.175 1.472 -3.301
PFE H431 H H 0.000 -3.586 1.696 -4.277
PFE S45 S S2 0.000 -1.611 1.952 -2.583
PFE C36 C CR6 0.000 -5.049 0.113 -2.399
PFE C33 C CR16 0.000 -5.430 -0.485 -3.599
PFE H331 H H 0.000 -4.749 -0.490 -4.441
PFE C37 C CR16 0.000 -6.676 -1.070 -3.714
PFE H371 H H 0.000 -6.971 -1.534 -4.647
PFE C34 C CR16 0.000 -7.547 -1.065 -2.643
PFE H341 H H 0.000 -8.523 -1.526 -2.738
PFE C32 C CR6 0.000 -7.176 -0.470 -1.442
PFE C35 C CR16 0.000 -5.929 0.124 -1.321
PFE H351 H H 0.000 -5.640 0.595 -0.389
PFE N3 N NH1 0.000 -8.059 -0.468 -0.360
PFE H31 H H 0.000 -9.055 -0.417 -0.522
PFE C4 C CR6 0.000 -7.572 -0.535 0.930
PFE C6 C CR66 0.000 -8.440 -0.416 2.041
PFE C8 C CR66 0.000 -7.878 -0.494 3.339
PFE N5 N NRD6 0.000 -6.553 -0.676 3.458
PFE C7 C CR16 0.000 -5.798 -0.781 2.391
PFE H71 H H 0.000 -4.733 -0.929 2.523
PFE N2 N NRD6 0.000 -6.279 -0.714 1.160
PFE C18 C CR16 0.000 -8.711 -0.379 4.458
PFE H181 H H 0.000 -8.295 -0.435 5.456
PFE C16 C CR6 0.000 -10.064 -0.195 4.280
PFE O17 O O2 0.000 -10.875 -0.083 5.365
PFE C19 C CH2 0.000 -10.040 -0.199 6.519
PFE H191 H H 0.000 -9.294 0.598 6.508
PFE H192 H H 0.000 -9.537 -1.168 6.507
PFE C26 C CH3 0.000 -10.897 -0.082 7.782
PFE H263 H H 0.000 -11.386 0.859 7.795
PFE H262 H H 0.000 -11.623 -0.854 7.794
PFE H261 H H 0.000 -10.280 -0.167 8.640
PFE C13 C CR6 0.000 -10.614 -0.123 2.994
PFE C9 C CR16 0.000 -9.818 -0.227 1.888
PFE H91 H H 0.000 -10.252 -0.162 0.898
PFE O15 O O2 0.000 -11.953 0.061 2.844
PFE C20 C CH2 0.000 -12.209 0.103 1.439
PFE H201 H H 0.000 -11.892 -0.838 0.984
PFE H202 H H 0.000 -11.650 0.928 0.992
PFE C21 C CH3 0.000 -13.706 0.309 1.199
PFE H213 H H 0.000 -14.250 -0.492 1.632
PFE H212 H H 0.000 -14.016 1.222 1.641
PFE H211 H H 0.000 -13.900 0.341 0.157
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
PFE O51 n/a C47 START
PFE H51 O51 . .
PFE C47 O51 C48 .
PFE H471 C47 . .
PFE H472 C47 . .
PFE C48 C47 N44 .
PFE N44 C48 C40 .
PFE C40 N44 C36 .
PFE C43 C40 S45 .
PFE H431 C43 . .
PFE S45 C43 . .
PFE C36 C40 C33 .
PFE C33 C36 C37 .
PFE H331 C33 . .
PFE C37 C33 C34 .
PFE H371 C37 . .
PFE C34 C37 C32 .
PFE H341 C34 . .
PFE C32 C34 N3 .
PFE C35 C32 H351 .
PFE H351 C35 . .
PFE N3 C32 C4 .
PFE H31 N3 . .
PFE C4 N3 C6 .
PFE C6 C4 C8 .
PFE C8 C6 C18 .
PFE N5 C8 C7 .
PFE C7 N5 N2 .
PFE H71 C7 . .
PFE N2 C7 . .
PFE C18 C8 C16 .
PFE H181 C18 . .
PFE C16 C18 C13 .
PFE O17 C16 C19 .
PFE C19 O17 C26 .
PFE H191 C19 . .
PFE H192 C19 . .
PFE C26 C19 H261 .
PFE H263 C26 . .
PFE H262 C26 . .
PFE H261 C26 . .
PFE C13 C16 O15 .
PFE C9 C13 H91 .
PFE H91 C9 . .
PFE O15 C13 C20 .
PFE C20 O15 C21 .
PFE H201 C20 . .
PFE H202 C20 . .
PFE C21 C20 H211 .
PFE H213 C21 . .
PFE H212 C21 . .
PFE H211 C21 . END
PFE C48 S45 . ADD
PFE C36 C35 . ADD
PFE C4 N2 . ADD
PFE C6 C9 . 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
PFE C47 O51 single 1.432 0.020
PFE H51 O51 single 0.967 0.020
PFE C48 C47 single 1.510 0.020
PFE H471 C47 single 1.092 0.020
PFE H472 C47 single 1.092 0.020
PFE C48 S45 single 1.745 0.020
PFE N44 C48 double 1.350 0.020
PFE S45 C43 single 1.745 0.020
PFE C43 C40 double 1.387 0.020
PFE H431 C43 single 1.083 0.020
PFE C40 N44 single 1.350 0.020
PFE C36 C40 single 1.490 0.020
PFE C36 C35 double 1.390 0.020
PFE C33 C36 single 1.390 0.020
PFE C35 C32 single 1.390 0.020
PFE H351 C35 single 1.083 0.020
PFE C37 C33 double 1.390 0.020
PFE H331 C33 single 1.083 0.020
PFE C34 C37 single 1.390 0.020
PFE H371 C37 single 1.083 0.020
PFE C32 C34 double 1.390 0.020
PFE H341 C34 single 1.083 0.020
PFE N3 C32 single 1.350 0.020
PFE C4 N3 single 1.350 0.020
PFE H31 N3 single 1.010 0.020
PFE C4 N2 double 1.350 0.020
PFE C6 C4 single 1.490 0.020
PFE N2 C7 single 1.337 0.020
PFE C7 N5 double 1.337 0.020
PFE H71 C7 single 1.083 0.020
PFE C6 C9 double 1.390 0.020
PFE C8 C6 single 1.490 0.020
PFE C9 C13 single 1.390 0.020
PFE H91 C9 single 1.083 0.020
PFE O15 C13 single 1.370 0.020
PFE C13 C16 double 1.487 0.020
PFE C20 O15 single 1.426 0.020
PFE C21 C20 single 1.513 0.020
PFE H201 C20 single 1.092 0.020
PFE H202 C20 single 1.092 0.020
PFE H211 C21 single 1.059 0.020
PFE H212 C21 single 1.059 0.020
PFE H213 C21 single 1.059 0.020
PFE N5 C8 single 1.350 0.020
PFE C18 C8 double 1.390 0.020
PFE C16 C18 single 1.390 0.020
PFE H181 C18 single 1.083 0.020
PFE O17 C16 single 1.370 0.020
PFE C19 O17 single 1.426 0.020
PFE C26 C19 single 1.513 0.020
PFE H191 C19 single 1.092 0.020
PFE H192 C19 single 1.092 0.020
PFE H261 C26 single 1.059 0.020
PFE H262 C26 single 1.059 0.020
PFE H263 C26 single 1.059 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
PFE H51 O51 C47 109.470 3.000
PFE O51 C47 H471 109.470 3.000
PFE O51 C47 H472 109.470 3.000
PFE O51 C47 C48 109.500 3.000
PFE H471 C47 H472 107.900 3.000
PFE H471 C47 C48 109.470 3.000
PFE H472 C47 C48 109.470 3.000
PFE C47 C48 N44 126.000 3.000
PFE C47 C48 S45 108.000 3.000
PFE N44 C48 S45 108.000 3.000
PFE C48 N44 C40 108.000 3.000
PFE N44 C40 C43 108.000 3.000
PFE N44 C40 C36 126.000 3.000
PFE C43 C40 C36 126.000 3.000
PFE C40 C43 H431 126.000 3.000
PFE C40 C43 S45 108.000 3.000
PFE H431 C43 S45 108.000 3.000
PFE C43 S45 C48 97.534 3.000
PFE C40 C36 C33 120.000 3.000
PFE C40 C36 C35 120.000 3.000
PFE C33 C36 C35 120.000 3.000
PFE C36 C33 H331 120.000 3.000
PFE C36 C33 C37 120.000 3.000
PFE H331 C33 C37 120.000 3.000
PFE C33 C37 H371 120.000 3.000
PFE C33 C37 C34 120.000 3.000
PFE H371 C37 C34 120.000 3.000
PFE C37 C34 H341 120.000 3.000
PFE C37 C34 C32 120.000 3.000
PFE H341 C34 C32 120.000 3.000
PFE C34 C32 C35 120.000 3.000
PFE C34 C32 N3 120.000 3.000
PFE C35 C32 N3 120.000 3.000
PFE C32 C35 H351 120.000 3.000
PFE C32 C35 C36 120.000 3.000
PFE H351 C35 C36 120.000 3.000
PFE C32 N3 H31 120.000 3.000
PFE C32 N3 C4 120.000 3.000
PFE H31 N3 C4 120.000 3.000
PFE N3 C4 C6 120.000 3.000
PFE N3 C4 N2 120.000 3.000
PFE C6 C4 N2 120.000 3.000
PFE C4 C6 C8 120.000 3.000
PFE C4 C6 C9 120.000 3.000
PFE C8 C6 C9 120.000 3.000
PFE C6 C8 N5 120.000 3.000
PFE C6 C8 C18 120.000 3.000
PFE N5 C8 C18 120.000 3.000
PFE C8 N5 C7 120.000 3.000
PFE N5 C7 H71 120.000 3.000
PFE N5 C7 N2 120.000 3.000
PFE H71 C7 N2 120.000 3.000
PFE C7 N2 C4 120.000 3.000
PFE C8 C18 H181 120.000 3.000
PFE C8 C18 C16 120.000 3.000
PFE H181 C18 C16 120.000 3.000
PFE C18 C16 O17 120.000 3.000
PFE C18 C16 C13 120.000 3.000
PFE O17 C16 C13 120.000 3.000
PFE C16 O17 C19 120.000 3.000
PFE O17 C19 H191 109.470 3.000
PFE O17 C19 H192 109.470 3.000
PFE O17 C19 C26 109.470 3.000
PFE H191 C19 H192 107.900 3.000
PFE H191 C19 C26 109.470 3.000
PFE H192 C19 C26 109.470 3.000
PFE C19 C26 H263 109.470 3.000
PFE C19 C26 H262 109.470 3.000
PFE C19 C26 H261 109.470 3.000
PFE H263 C26 H262 109.470 3.000
PFE H263 C26 H261 109.470 3.000
PFE H262 C26 H261 109.470 3.000
PFE C16 C13 C9 120.000 3.000
PFE C16 C13 O15 120.000 3.000
PFE C9 C13 O15 120.000 3.000
PFE C13 C9 H91 120.000 3.000
PFE C13 C9 C6 120.000 3.000
PFE H91 C9 C6 120.000 3.000
PFE C13 O15 C20 120.000 3.000
PFE O15 C20 H201 109.470 3.000
PFE O15 C20 H202 109.470 3.000
PFE O15 C20 C21 109.470 3.000
PFE H201 C20 H202 107.900 3.000
PFE H201 C20 C21 109.470 3.000
PFE H202 C20 C21 109.470 3.000
PFE C20 C21 H213 109.470 3.000
PFE C20 C21 H212 109.470 3.000
PFE C20 C21 H211 109.470 3.000
PFE H213 C21 H212 109.470 3.000
PFE H213 C21 H211 109.470 3.000
PFE H212 C21 H211 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
PFE var_1 H51 O51 C47 C48 179.979 20.000 1
PFE var_2 O51 C47 C48 N44 90.346 20.000 2
PFE CONST_1 C47 C48 S45 C43 180.000 0.000 0
PFE CONST_2 C47 C48 N44 C40 180.000 0.000 0
PFE CONST_3 C48 N44 C40 C36 180.000 0.000 0
PFE CONST_4 N44 C40 C43 S45 0.000 0.000 0
PFE CONST_5 C40 C43 S45 C48 0.000 0.000 0
PFE var_3 N44 C40 C36 C33 -140.274 20.000 1
PFE CONST_6 C40 C36 C35 C32 180.000 0.000 0
PFE CONST_7 C40 C36 C33 C37 180.000 0.000 0
PFE CONST_8 C36 C33 C37 C34 0.000 0.000 0
PFE CONST_9 C33 C37 C34 C32 0.000 0.000 0
PFE CONST_10 C37 C34 C32 N3 180.000 0.000 0
PFE CONST_11 C34 C32 C35 C36 0.000 0.000 0
PFE var_4 C34 C32 N3 C4 147.170 20.000 1
PFE var_5 C32 N3 C4 C6 174.420 20.000 1
PFE CONST_12 N3 C4 N2 C7 180.000 0.000 0
PFE CONST_13 N3 C4 C6 C8 180.000 0.000 0
PFE CONST_14 C4 C6 C9 C13 180.000 0.000 0
PFE CONST_15 C4 C6 C8 C18 180.000 0.000 0
PFE CONST_16 C6 C8 N5 C7 0.000 0.000 0
PFE CONST_17 C8 N5 C7 N2 0.000 0.000 0
PFE CONST_18 N5 C7 N2 C4 0.000 0.000 0
PFE CONST_19 C6 C8 C18 C16 0.000 0.000 0
PFE CONST_20 C8 C18 C16 C13 0.000 0.000 0
PFE var_6 C18 C16 O17 C19 -0.102 20.000 1
PFE var_7 C16 O17 C19 C26 -179.992 20.000 1
PFE var_8 O17 C19 C26 H261 179.999 20.000 3
PFE CONST_21 C18 C16 C13 O15 180.000 0.000 0
PFE CONST_22 C16 C13 C9 C6 0.000 0.000 0
PFE var_9 C16 C13 O15 C20 179.518 20.000 1
PFE var_10 C13 O15 C20 C21 179.995 20.000 1
PFE var_11 O15 C20 C21 H211 179.955 20.000 3
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
PFE plan-1 C48 0.020
PFE plan-1 C47 0.020
PFE plan-1 S45 0.020
PFE plan-1 N44 0.020
PFE plan-1 C43 0.020
PFE plan-1 C40 0.020
PFE plan-1 H431 0.020
PFE plan-1 C36 0.020
PFE plan-2 C36 0.020
PFE plan-2 C40 0.020
PFE plan-2 C35 0.020
PFE plan-2 C33 0.020
PFE plan-2 C37 0.020
PFE plan-2 C34 0.020
PFE plan-2 C32 0.020
PFE plan-2 H351 0.020
PFE plan-2 H331 0.020
PFE plan-2 H371 0.020
PFE plan-2 H341 0.020
PFE plan-2 N3 0.020
PFE plan-2 H31 0.020
PFE plan-3 N3 0.020
PFE plan-3 C32 0.020
PFE plan-3 C4 0.020
PFE plan-3 H31 0.020
PFE plan-4 C4 0.020
PFE plan-4 N3 0.020
PFE plan-4 N2 0.020
PFE plan-4 C6 0.020
PFE plan-4 C7 0.020
PFE plan-4 N5 0.020
PFE plan-4 H71 0.020
PFE plan-4 C9 0.020
PFE plan-4 C8 0.020
PFE plan-4 C13 0.020
PFE plan-4 C18 0.020
PFE plan-4 C16 0.020
PFE plan-4 H91 0.020
PFE plan-4 O15 0.020
PFE plan-4 H181 0.020
PFE plan-4 O17 0.020
PFE plan-4 H31 0.020
# ------------------------------------------------------
|
