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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
PM1 PM1 '[2-AMINO-6-(2,6-DIFLUORO-BENZOYL)-IM' non-polymer 41 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PM1
#
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
PM1 F39 F F 0.000 0.000 0.000 0.000
PM1 C29 C CR6 0.000 0.247 0.718 1.118
PM1 C28 C CR16 0.000 1.524 0.765 1.643
PM1 H28 H H 0.000 2.328 0.225 1.158
PM1 C27 C CR16 0.000 1.779 1.499 2.787
PM1 H27 H H 0.000 2.783 1.530 3.194
PM1 C26 C CR16 0.000 0.761 2.192 3.414
PM1 H26 H H 0.000 0.970 2.761 4.312
PM1 C25 C CR6 0.000 -0.521 2.162 2.900
PM1 F36 F F 0.000 -1.514 2.840 3.515
PM1 C24 C CR6 0.000 -0.790 1.417 1.746
PM1 C23 C C 0.000 -2.156 1.374 1.192
PM1 O33 O O 0.000 -2.482 2.152 0.316
PM1 C1 C CR6 0.000 -3.127 0.387 1.700
PM1 C6 C CR16 0.000 -2.790 -0.445 2.793
PM1 H6 H H 0.000 -1.817 -0.364 3.263
PM1 C5 C CR16 0.000 -3.697 -1.348 3.248
PM1 H5 H H 0.000 -3.452 -1.992 4.084
PM1 C4 C CR56 0.000 -4.958 -1.443 2.630
PM1 N12 N NRD5 0.000 -6.003 -2.229 2.880
PM1 C11 C CR5 0.000 -6.988 -1.962 2.030
PM1 N35 N NH2 0.000 -8.225 -2.585 1.994
PM1 H352 H H 0.000 -8.947 -2.264 1.356
PM1 H351 H H 0.000 -8.425 -3.371 2.606
PM1 C10 C CR5 0.000 -6.553 -0.947 1.173
PM1 N3 N NR56 0.000 -5.263 -0.628 1.575
PM1 C2 C CR16 0.000 -4.369 0.273 1.114
PM1 H2 H H 0.000 -4.630 0.909 0.278
PM1 C13 C C 0.000 -7.278 -0.365 0.116
PM1 O34 O O 0.000 -7.912 0.660 0.304
PM1 C14 C CR6 0.000 -7.272 -0.997 -1.221
PM1 C19 C CR16 0.000 -6.454 -2.098 -1.472
PM1 H19 H H 0.000 -5.817 -2.491 -0.689
PM1 C18 C CR16 0.000 -6.458 -2.687 -2.720
PM1 H18 H H 0.000 -5.831 -3.549 -2.913
PM1 C17 C CR16 0.000 -7.260 -2.178 -3.726
PM1 H17 H H 0.000 -7.255 -2.640 -4.706
PM1 C16 C CR16 0.000 -8.070 -1.083 -3.485
PM1 H16 H H 0.000 -8.697 -0.690 -4.275
PM1 C15 C CR16 0.000 -8.080 -0.489 -2.240
PM1 H15 H H 0.000 -8.714 0.368 -2.053
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
PM1 F39 n/a C29 START
PM1 C29 F39 C24 .
PM1 C28 C29 C27 .
PM1 H28 C28 . .
PM1 C27 C28 C26 .
PM1 H27 C27 . .
PM1 C26 C27 C25 .
PM1 H26 C26 . .
PM1 C25 C26 F36 .
PM1 F36 C25 . .
PM1 C24 C29 C23 .
PM1 C23 C24 C1 .
PM1 O33 C23 . .
PM1 C1 C23 C6 .
PM1 C6 C1 C5 .
PM1 H6 C6 . .
PM1 C5 C6 C4 .
PM1 H5 C5 . .
PM1 C4 C5 N12 .
PM1 N12 C4 C11 .
PM1 C11 N12 C10 .
PM1 N35 C11 H351 .
PM1 H352 N35 . .
PM1 H351 N35 . .
PM1 C10 C11 C13 .
PM1 N3 C10 C2 .
PM1 C2 N3 H2 .
PM1 H2 C2 . .
PM1 C13 C10 C14 .
PM1 O34 C13 . .
PM1 C14 C13 C19 .
PM1 C19 C14 C18 .
PM1 H19 C19 . .
PM1 C18 C19 C17 .
PM1 H18 C18 . .
PM1 C17 C18 C16 .
PM1 H17 C17 . .
PM1 C16 C17 C15 .
PM1 H16 C16 . .
PM1 C15 C16 H15 .
PM1 H15 C15 . END
PM1 C1 C2 . ADD
PM1 N3 C4 . ADD
PM1 C14 C15 . ADD
PM1 C24 C25 . 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
PM1 C1 C2 double 1.390 0.020
PM1 C6 C1 single 1.390 0.020
PM1 C1 C23 single 1.500 0.020
PM1 C2 N3 single 1.337 0.020
PM1 H2 C2 single 1.083 0.020
PM1 N3 C4 single 1.337 0.020
PM1 N3 C10 single 1.337 0.020
PM1 C4 C5 single 1.390 0.020
PM1 N12 C4 double 1.350 0.020
PM1 C5 C6 double 1.390 0.020
PM1 H5 C5 single 1.083 0.020
PM1 H6 C6 single 1.083 0.020
PM1 C10 C11 double 1.490 0.020
PM1 C13 C10 single 1.490 0.020
PM1 C11 N12 single 1.350 0.020
PM1 N35 C11 single 1.355 0.020
PM1 C14 C13 single 1.500 0.020
PM1 O34 C13 double 1.220 0.020
PM1 C14 C15 double 1.390 0.020
PM1 C19 C14 single 1.390 0.020
PM1 C15 C16 single 1.390 0.020
PM1 H15 C15 single 1.083 0.020
PM1 C16 C17 double 1.390 0.020
PM1 H16 C16 single 1.083 0.020
PM1 C17 C18 single 1.390 0.020
PM1 H17 C17 single 1.083 0.020
PM1 C18 C19 double 1.390 0.020
PM1 H18 C18 single 1.083 0.020
PM1 H19 C19 single 1.083 0.020
PM1 C23 C24 single 1.500 0.020
PM1 O33 C23 double 1.220 0.020
PM1 C24 C25 double 1.487 0.020
PM1 C24 C29 single 1.487 0.020
PM1 C25 C26 single 1.390 0.020
PM1 F36 C25 single 1.345 0.020
PM1 C26 C27 double 1.390 0.020
PM1 H26 C26 single 1.083 0.020
PM1 C27 C28 single 1.390 0.020
PM1 H27 C27 single 1.083 0.020
PM1 C28 C29 double 1.390 0.020
PM1 H28 C28 single 1.083 0.020
PM1 C29 F39 single 1.345 0.020
PM1 H351 N35 single 1.010 0.020
PM1 H352 N35 single 1.010 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
PM1 F39 C29 C28 120.000 3.000
PM1 F39 C29 C24 120.000 3.000
PM1 C28 C29 C24 120.000 3.000
PM1 C29 C28 H28 120.000 3.000
PM1 C29 C28 C27 120.000 3.000
PM1 H28 C28 C27 120.000 3.000
PM1 C28 C27 H27 120.000 3.000
PM1 C28 C27 C26 120.000 3.000
PM1 H27 C27 C26 120.000 3.000
PM1 C27 C26 H26 120.000 3.000
PM1 C27 C26 C25 120.000 3.000
PM1 H26 C26 C25 120.000 3.000
PM1 C26 C25 F36 120.000 3.000
PM1 C26 C25 C24 120.000 3.000
PM1 F36 C25 C24 120.000 3.000
PM1 C29 C24 C23 120.000 3.000
PM1 C29 C24 C25 120.000 3.000
PM1 C23 C24 C25 120.000 3.000
PM1 C24 C23 O33 120.500 3.000
PM1 C24 C23 C1 120.000 3.000
PM1 O33 C23 C1 120.500 3.000
PM1 C23 C1 C6 120.000 3.000
PM1 C23 C1 C2 120.000 3.000
PM1 C6 C1 C2 120.000 3.000
PM1 C1 C6 H6 120.000 3.000
PM1 C1 C6 C5 120.000 3.000
PM1 H6 C6 C5 120.000 3.000
PM1 C6 C5 H5 120.000 3.000
PM1 C6 C5 C4 120.000 3.000
PM1 H5 C5 C4 120.000 3.000
PM1 C5 C4 N12 132.000 3.000
PM1 C5 C4 N3 120.000 3.000
PM1 N12 C4 N3 108.000 3.000
PM1 C4 N12 C11 108.000 3.000
PM1 N12 C11 N35 108.000 3.000
PM1 N12 C11 C10 108.000 3.000
PM1 N35 C11 C10 108.000 3.000
PM1 C11 N35 H352 120.000 3.000
PM1 C11 N35 H351 120.000 3.000
PM1 H352 N35 H351 120.000 3.000
PM1 C11 C10 N3 108.000 3.000
PM1 C11 C10 C13 117.000 3.000
PM1 N3 C10 C13 126.000 3.000
PM1 C10 N3 C2 132.000 3.000
PM1 C10 N3 C4 108.000 3.000
PM1 C2 N3 C4 120.000 3.000
PM1 N3 C2 H2 120.000 3.000
PM1 N3 C2 C1 120.000 3.000
PM1 H2 C2 C1 120.000 3.000
PM1 C10 C13 O34 120.500 3.000
PM1 C10 C13 C14 120.000 3.000
PM1 O34 C13 C14 120.500 3.000
PM1 C13 C14 C19 120.000 3.000
PM1 C13 C14 C15 120.000 3.000
PM1 C19 C14 C15 120.000 3.000
PM1 C14 C19 H19 120.000 3.000
PM1 C14 C19 C18 120.000 3.000
PM1 H19 C19 C18 120.000 3.000
PM1 C19 C18 H18 120.000 3.000
PM1 C19 C18 C17 120.000 3.000
PM1 H18 C18 C17 120.000 3.000
PM1 C18 C17 H17 120.000 3.000
PM1 C18 C17 C16 120.000 3.000
PM1 H17 C17 C16 120.000 3.000
PM1 C17 C16 H16 120.000 3.000
PM1 C17 C16 C15 120.000 3.000
PM1 H16 C16 C15 120.000 3.000
PM1 C16 C15 H15 120.000 3.000
PM1 C16 C15 C14 120.000 3.000
PM1 H15 C15 C14 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
PM1 CONST_1 F39 C29 C28 C27 180.000 0.000 0
PM1 CONST_2 C29 C28 C27 C26 0.000 0.000 0
PM1 CONST_3 C28 C27 C26 C25 0.000 0.000 0
PM1 CONST_4 C27 C26 C25 F36 180.000 0.000 0
PM1 CONST_5 F39 C29 C24 C23 0.000 0.000 0
PM1 CONST_6 C29 C24 C25 C26 0.000 0.000 0
PM1 var_1 C29 C24 C23 C1 94.359 20.000 1
PM1 var_2 C24 C23 C1 C6 5.239 20.000 1
PM1 CONST_7 C23 C1 C2 N3 180.000 0.000 0
PM1 CONST_8 C23 C1 C6 C5 180.000 0.000 0
PM1 CONST_9 C1 C6 C5 C4 0.000 0.000 0
PM1 CONST_10 C6 C5 C4 N12 180.000 0.000 0
PM1 CONST_11 C5 C4 N12 C11 180.000 0.000 0
PM1 CONST_12 C4 N12 C11 C10 0.000 0.000 0
PM1 CONST_13 N12 C11 N35 H351 -5.029 0.000 0
PM1 CONST_14 N12 C11 C10 C13 180.000 0.000 0
PM1 CONST_15 C11 C10 N3 C2 180.000 0.000 0
PM1 CONST_16 C10 N3 C4 C5 180.000 0.000 0
PM1 CONST_17 C10 N3 C2 C1 180.000 0.000 0
PM1 var_3 C11 C10 C13 C14 -85.437 20.000 1
PM1 var_4 C10 C13 C14 C19 -5.903 20.000 1
PM1 CONST_18 C13 C14 C15 C16 180.000 0.000 0
PM1 CONST_19 C13 C14 C19 C18 180.000 0.000 0
PM1 CONST_20 C14 C19 C18 C17 0.000 0.000 0
PM1 CONST_21 C19 C18 C17 C16 0.000 0.000 0
PM1 CONST_22 C18 C17 C16 C15 0.000 0.000 0
PM1 CONST_23 C17 C16 C15 C14 0.000 0.000 0
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
PM1 plan-1 C1 0.020
PM1 plan-1 C2 0.020
PM1 plan-1 C6 0.020
PM1 plan-1 C23 0.020
PM1 plan-1 C5 0.020
PM1 plan-1 N3 0.020
PM1 plan-1 H2 0.020
PM1 plan-1 C4 0.020
PM1 plan-1 C10 0.020
PM1 plan-1 C11 0.020
PM1 plan-1 N12 0.020
PM1 plan-1 H5 0.020
PM1 plan-1 H6 0.020
PM1 plan-1 C13 0.020
PM1 plan-1 N35 0.020
PM1 plan-1 H352 0.020
PM1 plan-1 H351 0.020
PM1 plan-2 C13 0.020
PM1 plan-2 C10 0.020
PM1 plan-2 C14 0.020
PM1 plan-2 O34 0.020
PM1 plan-3 C14 0.020
PM1 plan-3 C13 0.020
PM1 plan-3 C15 0.020
PM1 plan-3 C19 0.020
PM1 plan-3 C16 0.020
PM1 plan-3 C17 0.020
PM1 plan-3 C18 0.020
PM1 plan-3 H15 0.020
PM1 plan-3 H16 0.020
PM1 plan-3 H17 0.020
PM1 plan-3 H18 0.020
PM1 plan-3 H19 0.020
PM1 plan-4 C23 0.020
PM1 plan-4 C1 0.020
PM1 plan-4 C24 0.020
PM1 plan-4 O33 0.020
PM1 plan-5 C24 0.020
PM1 plan-5 C23 0.020
PM1 plan-5 C25 0.020
PM1 plan-5 C29 0.020
PM1 plan-5 C26 0.020
PM1 plan-5 C27 0.020
PM1 plan-5 C28 0.020
PM1 plan-5 F36 0.020
PM1 plan-5 H26 0.020
PM1 plan-5 H27 0.020
PM1 plan-5 H28 0.020
PM1 plan-5 F39 0.020
PM1 plan-6 N35 0.020
PM1 plan-6 C11 0.020
PM1 plan-6 H351 0.020
PM1 plan-6 H352 0.020
# ------------------------------------------------------
|
