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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
PF8 PF8 '2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-y' non-polymer 47 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PF8
#
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
PF8 HN9 H H 0.000 0.067 0.023 -0.003
PF8 N9 N NR15 0.000 -0.911 -0.330 0.021
PF8 C6 C CR15 0.000 -1.283 -1.610 0.218
PF8 H6 H H 0.000 -0.618 -2.450 0.375
PF8 N4 N NRD5 0.000 -2.066 0.445 -0.147
PF8 C1 C CR5 0.000 -3.114 -0.342 -0.046
PF8 C2 C CR5 0.000 -2.644 -1.661 0.183
PF8 C5 C CR6 0.000 -3.482 -2.872 0.355
PF8 C10 C CR16 0.000 -3.224 -4.034 -0.379
PF8 H10 H H 0.000 -2.407 -4.065 -1.089
PF8 C14 C CR16 0.000 -4.025 -5.140 -0.186
PF8 H14 H H 0.000 -3.828 -6.047 -0.745
PF8 N17 N NRD6 0.000 -5.029 -5.108 0.670
PF8 C15 C CR16 0.000 -5.309 -4.030 1.379
PF8 H15 H H 0.000 -6.142 -4.048 2.070
PF8 C11 C CR16 0.000 -4.556 -2.882 1.251
PF8 H11 H H 0.000 -4.793 -2.002 1.835
PF8 C3 C CR6 0.000 -4.533 0.073 -0.158
PF8 C7 C CR16 0.000 -4.937 1.315 0.328
PF8 H7 H H 0.000 -4.216 1.977 0.793
PF8 C8 C CR16 0.000 -5.465 -0.777 -0.750
PF8 H8 H H 0.000 -5.154 -1.743 -1.129
PF8 C13 C CR16 0.000 -6.783 -0.388 -0.853
PF8 H13 H H 0.000 -7.510 -1.051 -1.306
PF8 C16 C CR6 0.000 -7.181 0.854 -0.377
PF8 C12 C CR16 0.000 -6.257 1.701 0.217
PF8 H12 H H 0.000 -6.572 2.666 0.595
PF8 O18 O O2 0.000 -8.483 1.235 -0.480
PF8 C19 C CH2 0.000 -8.822 2.526 0.030
PF8 H19 H H 0.000 -8.249 3.289 -0.501
PF8 H19A H H 0.000 -8.585 2.570 1.095
PF8 C20 C CR6 0.000 -10.295 2.772 -0.169
PF8 N21 N NRD6 0.000 -10.812 3.908 0.234
PF8 C22 C CR16 0.000 -11.071 1.791 -0.782
PF8 H22 H H 0.000 -10.614 0.865 -1.108
PF8 C24 C CR16 0.000 -12.408 1.997 -0.971
PF8 H24 H H 0.000 -13.025 1.244 -1.445
PF8 C25 C CR66 0.000 -12.960 3.214 -0.533
PF8 C23 C CR66 0.000 -12.113 4.173 0.079
PF8 C26 C CR16 0.000 -12.663 5.392 0.513
PF8 H26 H H 0.000 -12.032 6.136 0.983
PF8 C27 C CR16 0.000 -14.326 3.498 -0.693
PF8 H27 H H 0.000 -14.982 2.773 -1.159
PF8 C29 C CR16 0.000 -14.822 4.690 -0.260
PF8 H29 H H 0.000 -15.876 4.907 -0.384
PF8 C28 C CR16 0.000 -13.991 5.634 0.340
PF8 H28 H H 0.000 -14.408 6.575 0.675
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
PF8 HN9 n/a N9 START
PF8 N9 HN9 N4 .
PF8 C6 N9 H6 .
PF8 H6 C6 . .
PF8 N4 N9 C1 .
PF8 C1 N4 C3 .
PF8 C2 C1 C5 .
PF8 C5 C2 C10 .
PF8 C10 C5 C14 .
PF8 H10 C10 . .
PF8 C14 C10 N17 .
PF8 H14 C14 . .
PF8 N17 C14 C15 .
PF8 C15 N17 C11 .
PF8 H15 C15 . .
PF8 C11 C15 H11 .
PF8 H11 C11 . .
PF8 C3 C1 C8 .
PF8 C7 C3 H7 .
PF8 H7 C7 . .
PF8 C8 C3 C13 .
PF8 H8 C8 . .
PF8 C13 C8 C16 .
PF8 H13 C13 . .
PF8 C16 C13 O18 .
PF8 C12 C16 H12 .
PF8 H12 C12 . .
PF8 O18 C16 C19 .
PF8 C19 O18 C20 .
PF8 H19 C19 . .
PF8 H19A C19 . .
PF8 C20 C19 C22 .
PF8 N21 C20 . .
PF8 C22 C20 C24 .
PF8 H22 C22 . .
PF8 C24 C22 C25 .
PF8 H24 C24 . .
PF8 C25 C24 C27 .
PF8 C23 C25 C26 .
PF8 C26 C23 H26 .
PF8 H26 C26 . .
PF8 C27 C25 C29 .
PF8 H27 C27 . .
PF8 C29 C27 C28 .
PF8 H29 C29 . .
PF8 C28 C29 H28 .
PF8 H28 C28 . END
PF8 C7 C12 . ADD
PF8 C6 C2 . ADD
PF8 C26 C28 . ADD
PF8 C23 N21 . ADD
PF8 C5 C11 . 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
PF8 C7 C12 double 1.390 0.020
PF8 C7 C3 single 1.390 0.020
PF8 H7 C7 single 1.083 0.020
PF8 C6 C2 double 1.387 0.020
PF8 C6 N9 single 1.350 0.020
PF8 H6 C6 single 1.083 0.020
PF8 C16 C13 double 1.390 0.020
PF8 C13 C8 single 1.390 0.020
PF8 H13 C13 single 1.083 0.020
PF8 C22 C20 double 1.390 0.020
PF8 N21 C20 single 1.350 0.020
PF8 C20 C19 single 1.511 0.020
PF8 C8 C3 double 1.390 0.020
PF8 H8 C8 single 1.083 0.020
PF8 O18 C16 single 1.370 0.020
PF8 C12 C16 single 1.390 0.020
PF8 C19 O18 single 1.426 0.020
PF8 H19 C19 single 1.092 0.020
PF8 H19A C19 single 1.092 0.020
PF8 C26 C28 double 1.390 0.020
PF8 C26 C23 single 1.390 0.020
PF8 H26 C26 single 1.083 0.020
PF8 C29 C27 double 1.390 0.020
PF8 C28 C29 single 1.390 0.020
PF8 H29 C29 single 1.083 0.020
PF8 H28 C28 single 1.083 0.020
PF8 C23 C25 single 1.490 0.020
PF8 C23 N21 double 1.350 0.020
PF8 C27 C25 single 1.390 0.020
PF8 H27 C27 single 1.083 0.020
PF8 C25 C24 double 1.390 0.020
PF8 C24 C22 single 1.390 0.020
PF8 H24 C24 single 1.083 0.020
PF8 H22 C22 single 1.083 0.020
PF8 H12 C12 single 1.083 0.020
PF8 C3 C1 single 1.490 0.020
PF8 C2 C1 single 1.490 0.020
PF8 C1 N4 double 1.350 0.020
PF8 C5 C2 single 1.490 0.020
PF8 N4 N9 single 1.402 0.020
PF8 C5 C11 double 1.390 0.020
PF8 C10 C5 single 1.390 0.020
PF8 C11 C15 single 1.390 0.020
PF8 H11 C11 single 1.083 0.020
PF8 C15 N17 double 1.337 0.020
PF8 H15 C15 single 1.083 0.020
PF8 N17 C14 single 1.337 0.020
PF8 C14 C10 double 1.390 0.020
PF8 H14 C14 single 1.083 0.020
PF8 H10 C10 single 1.083 0.020
PF8 N9 HN9 single 1.040 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
PF8 HN9 N9 C6 126.000 3.000
PF8 HN9 N9 N4 108.000 3.000
PF8 C6 N9 N4 108.000 3.000
PF8 N9 C6 H6 126.000 3.000
PF8 N9 C6 C2 108.000 3.000
PF8 H6 C6 C2 126.000 3.000
PF8 N9 N4 C1 108.000 3.000
PF8 N4 C1 C2 108.000 3.000
PF8 N4 C1 C3 126.000 3.000
PF8 C2 C1 C3 126.000 3.000
PF8 C1 C2 C5 126.000 3.000
PF8 C1 C2 C6 108.000 3.000
PF8 C5 C2 C6 126.000 3.000
PF8 C2 C5 C10 120.000 3.000
PF8 C2 C5 C11 120.000 3.000
PF8 C10 C5 C11 120.000 3.000
PF8 C5 C10 H10 120.000 3.000
PF8 C5 C10 C14 120.000 3.000
PF8 H10 C10 C14 120.000 3.000
PF8 C10 C14 H14 120.000 3.000
PF8 C10 C14 N17 120.000 3.000
PF8 H14 C14 N17 120.000 3.000
PF8 C14 N17 C15 120.000 3.000
PF8 N17 C15 H15 120.000 3.000
PF8 N17 C15 C11 120.000 3.000
PF8 H15 C15 C11 120.000 3.000
PF8 C15 C11 H11 120.000 3.000
PF8 C15 C11 C5 120.000 3.000
PF8 H11 C11 C5 120.000 3.000
PF8 C1 C3 C7 120.000 3.000
PF8 C1 C3 C8 120.000 3.000
PF8 C7 C3 C8 120.000 3.000
PF8 C3 C7 H7 120.000 3.000
PF8 C3 C7 C12 120.000 3.000
PF8 H7 C7 C12 120.000 3.000
PF8 C3 C8 H8 120.000 3.000
PF8 C3 C8 C13 120.000 3.000
PF8 H8 C8 C13 120.000 3.000
PF8 C8 C13 H13 120.000 3.000
PF8 C8 C13 C16 120.000 3.000
PF8 H13 C13 C16 120.000 3.000
PF8 C13 C16 C12 120.000 3.000
PF8 C13 C16 O18 120.000 3.000
PF8 C12 C16 O18 120.000 3.000
PF8 C16 C12 H12 120.000 3.000
PF8 C16 C12 C7 120.000 3.000
PF8 H12 C12 C7 120.000 3.000
PF8 C16 O18 C19 120.000 3.000
PF8 O18 C19 H19 109.470 3.000
PF8 O18 C19 H19A 109.470 3.000
PF8 O18 C19 C20 109.470 3.000
PF8 H19 C19 H19A 107.900 3.000
PF8 H19 C19 C20 109.470 3.000
PF8 H19A C19 C20 109.470 3.000
PF8 C19 C20 N21 120.000 3.000
PF8 C19 C20 C22 120.000 3.000
PF8 N21 C20 C22 120.000 3.000
PF8 C20 N21 C23 120.000 3.000
PF8 C20 C22 H22 120.000 3.000
PF8 C20 C22 C24 120.000 3.000
PF8 H22 C22 C24 120.000 3.000
PF8 C22 C24 H24 120.000 3.000
PF8 C22 C24 C25 120.000 3.000
PF8 H24 C24 C25 120.000 3.000
PF8 C24 C25 C23 120.000 3.000
PF8 C24 C25 C27 120.000 3.000
PF8 C23 C25 C27 120.000 3.000
PF8 C25 C23 C26 120.000 3.000
PF8 C25 C23 N21 120.000 3.000
PF8 C26 C23 N21 120.000 3.000
PF8 C23 C26 H26 120.000 3.000
PF8 C23 C26 C28 120.000 3.000
PF8 H26 C26 C28 120.000 3.000
PF8 C25 C27 H27 120.000 3.000
PF8 C25 C27 C29 120.000 3.000
PF8 H27 C27 C29 120.000 3.000
PF8 C27 C29 H29 120.000 3.000
PF8 C27 C29 C28 120.000 3.000
PF8 H29 C29 C28 120.000 3.000
PF8 C29 C28 H28 120.000 3.000
PF8 C29 C28 C26 120.000 3.000
PF8 H28 C28 C26 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
PF8 CONST_1 HN9 N9 C6 C2 180.000 0.000 0
PF8 CONST_2 N9 C6 C2 C1 0.000 0.000 0
PF8 CONST_3 HN9 N9 N4 C1 180.000 0.000 0
PF8 CONST_4 N9 N4 C1 C3 180.000 0.000 0
PF8 CONST_5 N4 C1 C2 C5 180.000 0.000 0
PF8 var_1 C1 C2 C5 C10 130.001 20.000 1
PF8 CONST_6 C2 C5 C11 C15 180.000 0.000 0
PF8 CONST_7 C2 C5 C10 C14 180.000 0.000 0
PF8 CONST_8 C5 C10 C14 N17 0.000 0.000 0
PF8 CONST_9 C10 C14 N17 C15 0.000 0.000 0
PF8 CONST_10 C14 N17 C15 C11 0.000 0.000 0
PF8 CONST_11 N17 C15 C11 C5 0.000 0.000 0
PF8 var_2 N4 C1 C3 C8 144.705 20.000 1
PF8 CONST_12 C1 C3 C7 C12 180.000 0.000 0
PF8 CONST_13 C3 C7 C12 C16 0.000 0.000 0
PF8 CONST_14 C1 C3 C8 C13 180.000 0.000 0
PF8 CONST_15 C3 C8 C13 C16 0.000 0.000 0
PF8 CONST_16 C8 C13 C16 O18 180.000 0.000 0
PF8 CONST_17 C13 C16 C12 C7 0.000 0.000 0
PF8 var_3 C13 C16 O18 C19 -179.972 20.000 1
PF8 var_4 C16 O18 C19 C20 -179.978 20.000 1
PF8 var_5 O18 C19 C20 C22 -0.337 20.000 2
PF8 CONST_18 C19 C20 N21 C23 180.000 0.000 0
PF8 CONST_19 C19 C20 C22 C24 180.000 0.000 0
PF8 CONST_20 C20 C22 C24 C25 0.000 0.000 0
PF8 CONST_21 C22 C24 C25 C27 180.000 0.000 0
PF8 CONST_22 C24 C25 C23 C26 180.000 0.000 0
PF8 CONST_23 C25 C23 N21 C20 0.000 0.000 0
PF8 CONST_24 C25 C23 C26 C28 0.000 0.000 0
PF8 CONST_25 C23 C26 C28 C29 0.000 0.000 0
PF8 CONST_26 C24 C25 C27 C29 180.000 0.000 0
PF8 CONST_27 C25 C27 C29 C28 0.000 0.000 0
PF8 CONST_28 C27 C29 C28 C26 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
PF8 plan-1 C7 0.020
PF8 plan-1 C12 0.020
PF8 plan-1 C3 0.020
PF8 plan-1 H7 0.020
PF8 plan-1 C13 0.020
PF8 plan-1 C8 0.020
PF8 plan-1 C16 0.020
PF8 plan-1 H13 0.020
PF8 plan-1 H8 0.020
PF8 plan-1 O18 0.020
PF8 plan-1 H12 0.020
PF8 plan-1 C1 0.020
PF8 plan-2 C6 0.020
PF8 plan-2 C2 0.020
PF8 plan-2 N9 0.020
PF8 plan-2 H6 0.020
PF8 plan-2 C1 0.020
PF8 plan-2 N4 0.020
PF8 plan-2 C3 0.020
PF8 plan-2 C5 0.020
PF8 plan-2 HN9 0.020
PF8 plan-3 C20 0.020
PF8 plan-3 C19 0.020
PF8 plan-3 N21 0.020
PF8 plan-3 C22 0.020
PF8 plan-3 C24 0.020
PF8 plan-3 C23 0.020
PF8 plan-3 C25 0.020
PF8 plan-3 H24 0.020
PF8 plan-3 H22 0.020
PF8 plan-3 C26 0.020
PF8 plan-3 C29 0.020
PF8 plan-3 C28 0.020
PF8 plan-3 C27 0.020
PF8 plan-3 H26 0.020
PF8 plan-3 H29 0.020
PF8 plan-3 H28 0.020
PF8 plan-3 H27 0.020
PF8 plan-4 C5 0.020
PF8 plan-4 C2 0.020
PF8 plan-4 C11 0.020
PF8 plan-4 C10 0.020
PF8 plan-4 C15 0.020
PF8 plan-4 N17 0.020
PF8 plan-4 C14 0.020
PF8 plan-4 H11 0.020
PF8 plan-4 H15 0.020
PF8 plan-4 H14 0.020
PF8 plan-4 H10 0.020
# ------------------------------------------------------
|
