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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
PC0 PC0 '1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)' non-polymer 42 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PC0
#
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
PC0 F18 F F 0.000 0.000 0.000 0.000
PC0 C18 C CR6 0.000 -0.458 -0.372 1.216
PC0 C17 C CR6 0.000 0.164 0.083 2.377
PC0 O17 O O2 0.000 1.238 0.912 2.311
PC0 CA C CH2 0.000 1.626 1.191 3.658
PC0 HA1 H H 0.000 1.886 0.258 4.162
PC0 HA2 H H 0.000 0.797 1.669 4.184
PC0 CB C CH3 0.000 2.838 2.125 3.657
PC0 HB3 H H 0.000 3.129 2.334 4.655
PC0 HB2 H H 0.000 3.644 1.663 3.147
PC0 HB1 H H 0.000 2.588 3.032 3.168
PC0 C16 C CR16 0.000 -0.345 -0.329 3.604
PC0 H16 H H 0.000 0.109 0.007 4.528
PC0 C15 C CR16 0.000 -1.438 -1.173 3.628
PC0 H15 H H 0.000 -1.841 -1.498 4.580
PC0 N14 N NRD6 0.000 -1.998 -1.588 2.508
PC0 C13 C CR6 0.000 -1.544 -1.220 1.324
PC0 C12 C CH2 0.000 -2.223 -1.724 0.077
PC0 H121 H H 0.000 -2.652 -2.710 0.271
PC0 H122 H H 0.000 -1.492 -1.800 -0.730
PC0 C11 C CH2 0.000 -3.334 -0.753 -0.328
PC0 H111 H H 0.000 -2.903 0.232 -0.520
PC0 H112 H H 0.000 -4.064 -0.679 0.481
PC0 N10 N NH1 0.000 -3.994 -1.244 -1.540
PC0 HN10 H H 0.000 -3.688 -2.106 -1.969
PC0 C9 C C 0.000 -5.011 -0.545 -2.083
PC0 S9 S S1 0.000 -5.530 0.916 -1.357
PC0 N8 N NH1 0.000 -5.618 -0.997 -3.199
PC0 HN8 H H 0.000 -5.260 -1.813 -3.674
PC0 C1 C CR6 0.000 -6.740 -0.337 -3.697
PC0 C6 C CR16 0.000 -7.426 -0.869 -4.783
PC0 H6 H H 0.000 -7.094 -1.792 -5.243
PC0 C5 C CR16 0.000 -8.539 -0.204 -5.267
PC0 H5 H H 0.000 -9.094 -0.595 -6.111
PC0 C4 C CR6 0.000 -8.927 0.975 -4.647
PC0 CL7 C CH3 0.000 -10.133 1.734 -5.140
PC0 HL73 H H 0.000 -10.000 2.768 -4.953
PC0 HL72 H H 0.000 -10.249 1.575 -6.180
PC0 HL71 H H 0.000 -10.997 1.392 -4.632
PC0 C3 C CR16 0.000 -8.199 1.446 -3.573
PC0 H3 H H 0.000 -8.495 2.368 -3.089
PC0 N2 N NRD6 0.000 -7.145 0.788 -3.129
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
PC0 F18 n/a C18 START
PC0 C18 F18 C13 .
PC0 C17 C18 C16 .
PC0 O17 C17 CA .
PC0 CA O17 CB .
PC0 HA1 CA . .
PC0 HA2 CA . .
PC0 CB CA HB1 .
PC0 HB3 CB . .
PC0 HB2 CB . .
PC0 HB1 CB . .
PC0 C16 C17 C15 .
PC0 H16 C16 . .
PC0 C15 C16 N14 .
PC0 H15 C15 . .
PC0 N14 C15 . .
PC0 C13 C18 C12 .
PC0 C12 C13 C11 .
PC0 H121 C12 . .
PC0 H122 C12 . .
PC0 C11 C12 N10 .
PC0 H111 C11 . .
PC0 H112 C11 . .
PC0 N10 C11 C9 .
PC0 HN10 N10 . .
PC0 C9 N10 N8 .
PC0 S9 C9 . .
PC0 N8 C9 C1 .
PC0 HN8 N8 . .
PC0 C1 N8 C6 .
PC0 C6 C1 C5 .
PC0 H6 C6 . .
PC0 C5 C6 C4 .
PC0 H5 C5 . .
PC0 C4 C5 C3 .
PC0 CL7 C4 HL71 .
PC0 HL73 CL7 . .
PC0 HL72 CL7 . .
PC0 HL71 CL7 . .
PC0 C3 C4 N2 .
PC0 H3 C3 . .
PC0 N2 C3 . END
PC0 C1 N2 . ADD
PC0 C13 N14 . 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
PC0 C1 N2 single 1.350 0.020
PC0 C6 C1 double 1.390 0.020
PC0 C1 N8 single 1.350 0.020
PC0 N2 C3 double 1.337 0.020
PC0 C3 C4 single 1.390 0.020
PC0 H3 C3 single 1.083 0.020
PC0 C4 C5 double 1.390 0.020
PC0 CL7 C4 single 1.506 0.020
PC0 C5 C6 single 1.390 0.020
PC0 H5 C5 single 1.083 0.020
PC0 H6 C6 single 1.083 0.020
PC0 HL71 CL7 single 1.059 0.020
PC0 HL72 CL7 single 1.059 0.020
PC0 HL73 CL7 single 1.059 0.020
PC0 N8 C9 single 1.330 0.020
PC0 HN8 N8 single 1.010 0.020
PC0 S9 C9 double 1.565 0.020
PC0 C9 N10 single 1.330 0.020
PC0 N10 C11 single 1.450 0.020
PC0 HN10 N10 single 1.010 0.020
PC0 C11 C12 single 1.524 0.020
PC0 H111 C11 single 1.092 0.020
PC0 H112 C11 single 1.092 0.020
PC0 C12 C13 single 1.511 0.020
PC0 H121 C12 single 1.092 0.020
PC0 H122 C12 single 1.092 0.020
PC0 C13 N14 double 1.350 0.020
PC0 C13 C18 single 1.487 0.020
PC0 N14 C15 single 1.337 0.020
PC0 C15 C16 double 1.390 0.020
PC0 H15 C15 single 1.083 0.020
PC0 C16 C17 single 1.390 0.020
PC0 H16 C16 single 1.083 0.020
PC0 C17 C18 double 1.487 0.020
PC0 O17 C17 single 1.370 0.020
PC0 C18 F18 single 1.345 0.020
PC0 CA O17 single 1.426 0.020
PC0 CB CA single 1.513 0.020
PC0 HA1 CA single 1.092 0.020
PC0 HA2 CA single 1.092 0.020
PC0 HB1 CB single 1.059 0.020
PC0 HB2 CB single 1.059 0.020
PC0 HB3 CB 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
PC0 F18 C18 C17 120.000 3.000
PC0 F18 C18 C13 120.000 3.000
PC0 C17 C18 C13 120.000 3.000
PC0 C18 C17 O17 120.000 3.000
PC0 C18 C17 C16 120.000 3.000
PC0 O17 C17 C16 120.000 3.000
PC0 C17 O17 CA 120.000 3.000
PC0 O17 CA HA1 109.470 3.000
PC0 O17 CA HA2 109.470 3.000
PC0 O17 CA CB 109.470 3.000
PC0 HA1 CA HA2 107.900 3.000
PC0 HA1 CA CB 109.470 3.000
PC0 HA2 CA CB 109.470 3.000
PC0 CA CB HB3 109.470 3.000
PC0 CA CB HB2 109.470 3.000
PC0 CA CB HB1 109.470 3.000
PC0 HB3 CB HB2 109.470 3.000
PC0 HB3 CB HB1 109.470 3.000
PC0 HB2 CB HB1 109.470 3.000
PC0 C17 C16 H16 120.000 3.000
PC0 C17 C16 C15 120.000 3.000
PC0 H16 C16 C15 120.000 3.000
PC0 C16 C15 H15 120.000 3.000
PC0 C16 C15 N14 120.000 3.000
PC0 H15 C15 N14 120.000 3.000
PC0 C15 N14 C13 120.000 3.000
PC0 C18 C13 C12 120.000 3.000
PC0 C18 C13 N14 120.000 3.000
PC0 C12 C13 N14 120.000 3.000
PC0 C13 C12 H121 109.470 3.000
PC0 C13 C12 H122 109.470 3.000
PC0 C13 C12 C11 109.470 3.000
PC0 H121 C12 H122 107.900 3.000
PC0 H121 C12 C11 109.470 3.000
PC0 H122 C12 C11 109.470 3.000
PC0 C12 C11 H111 109.470 3.000
PC0 C12 C11 H112 109.470 3.000
PC0 C12 C11 N10 112.000 3.000
PC0 H111 C11 H112 107.900 3.000
PC0 H111 C11 N10 109.470 3.000
PC0 H112 C11 N10 109.470 3.000
PC0 C11 N10 HN10 118.500 3.000
PC0 C11 N10 C9 121.500 3.000
PC0 HN10 N10 C9 120.000 3.000
PC0 N10 C9 S9 120.000 3.000
PC0 N10 C9 N8 120.000 3.000
PC0 S9 C9 N8 120.000 3.000
PC0 C9 N8 HN8 120.000 3.000
PC0 C9 N8 C1 120.000 3.000
PC0 HN8 N8 C1 120.000 3.000
PC0 N8 C1 C6 120.000 3.000
PC0 N8 C1 N2 120.000 3.000
PC0 C6 C1 N2 120.000 3.000
PC0 C1 C6 H6 120.000 3.000
PC0 C1 C6 C5 120.000 3.000
PC0 H6 C6 C5 120.000 3.000
PC0 C6 C5 H5 120.000 3.000
PC0 C6 C5 C4 120.000 3.000
PC0 H5 C5 C4 120.000 3.000
PC0 C5 C4 CL7 120.000 3.000
PC0 C5 C4 C3 120.000 3.000
PC0 CL7 C4 C3 120.000 3.000
PC0 C4 CL7 HL73 109.470 3.000
PC0 C4 CL7 HL72 109.470 3.000
PC0 C4 CL7 HL71 109.470 3.000
PC0 HL73 CL7 HL72 109.470 3.000
PC0 HL73 CL7 HL71 109.470 3.000
PC0 HL72 CL7 HL71 109.470 3.000
PC0 C4 C3 H3 120.000 3.000
PC0 C4 C3 N2 120.000 3.000
PC0 H3 C3 N2 120.000 3.000
PC0 C3 N2 C1 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
PC0 CONST_1 F18 C18 C17 C16 180.000 0.000 0
PC0 var_1 C18 C17 O17 CA 179.737 20.000 1
PC0 var_2 C17 O17 CA CB 179.993 20.000 1
PC0 var_3 O17 CA CB HB1 60.013 20.000 3
PC0 CONST_2 C18 C17 C16 C15 0.000 0.000 0
PC0 CONST_3 C17 C16 C15 N14 0.000 0.000 0
PC0 CONST_4 C16 C15 N14 C13 0.000 0.000 0
PC0 CONST_5 F18 C18 C13 C12 0.000 0.000 0
PC0 CONST_6 C18 C13 N14 C15 0.000 0.000 0
PC0 var_4 C18 C13 C12 C11 -89.657 20.000 2
PC0 var_5 C13 C12 C11 N10 179.997 20.000 3
PC0 var_6 C12 C11 N10 C9 -179.994 20.000 3
PC0 CONST_7 C11 N10 C9 N8 180.000 0.000 0
PC0 CONST_8 N10 C9 N8 C1 180.000 0.000 0
PC0 var_7 C9 N8 C1 C6 -174.795 20.000 1
PC0 CONST_9 N8 C1 N2 C3 180.000 0.000 0
PC0 CONST_10 N8 C1 C6 C5 180.000 0.000 0
PC0 CONST_11 C1 C6 C5 C4 0.000 0.000 0
PC0 CONST_12 C6 C5 C4 C3 0.000 0.000 0
PC0 var_8 C5 C4 CL7 HL71 89.972 20.000 1
PC0 CONST_13 C5 C4 C3 N2 0.000 0.000 0
PC0 CONST_14 C4 C3 N2 C1 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
PC0 plan-1 C1 0.020
PC0 plan-1 N2 0.020
PC0 plan-1 C6 0.020
PC0 plan-1 N8 0.020
PC0 plan-1 C3 0.020
PC0 plan-1 C4 0.020
PC0 plan-1 C5 0.020
PC0 plan-1 H3 0.020
PC0 plan-1 CL7 0.020
PC0 plan-1 H5 0.020
PC0 plan-1 H6 0.020
PC0 plan-1 HN8 0.020
PC0 plan-2 N8 0.020
PC0 plan-2 C1 0.020
PC0 plan-2 C9 0.020
PC0 plan-2 HN8 0.020
PC0 plan-3 C9 0.020
PC0 plan-3 N8 0.020
PC0 plan-3 S9 0.020
PC0 plan-3 N10 0.020
PC0 plan-3 HN8 0.020
PC0 plan-3 HN10 0.020
PC0 plan-4 N10 0.020
PC0 plan-4 C9 0.020
PC0 plan-4 C11 0.020
PC0 plan-4 HN10 0.020
PC0 plan-5 C13 0.020
PC0 plan-5 C12 0.020
PC0 plan-5 N14 0.020
PC0 plan-5 C18 0.020
PC0 plan-5 C15 0.020
PC0 plan-5 C16 0.020
PC0 plan-5 C17 0.020
PC0 plan-5 H15 0.020
PC0 plan-5 H16 0.020
PC0 plan-5 O17 0.020
PC0 plan-5 F18 0.020
# ------------------------------------------------------
|
