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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
222 222 '2-(3-{(2-CHLORO-4-FLUOROPHENYL)[1-(2' non-polymer 56 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_222
#
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
222 O56 O O 0.000 0.000 0.000 0.000
222 C46 C CR5 0.000 0.301 -1.159 0.218
222 C45 C CR56 0.000 0.665 -1.673 1.539
222 C50 C CR16 0.000 0.749 -1.022 2.752
222 H50 H H 0.000 0.532 0.036 2.842
222 C49 C CR16 0.000 1.126 -1.786 3.860
222 H49 H H 0.000 1.206 -1.314 4.832
222 C48 C CR16 0.000 1.405 -3.161 3.732
222 H48 H H 0.000 1.695 -3.731 4.606
222 C47 C CR16 0.000 1.312 -3.801 2.492
222 H47 H H 0.000 1.524 -4.857 2.384
222 C44 C CR56 0.000 0.939 -3.027 1.412
222 C43 C CR5 0.000 0.755 -3.397 0.010
222 O55 O O 0.000 0.914 -4.522 -0.427
222 N30 N NR5 0.000 0.381 -2.237 -0.636
222 C27 C CH2 0.000 0.102 -2.161 -2.056
222 H271 H H 0.000 0.681 -2.942 -2.554
222 H272 H H 0.000 0.432 -1.182 -2.411
222 C24 C CH2 0.000 -1.381 -2.345 -2.373
222 H241 H H 0.000 -1.499 -2.225 -3.452
222 H242 H H 0.000 -1.923 -1.549 -1.858
222 C22 C CH2 0.000 -1.939 -3.701 -1.946
222 H221 H H 0.000 -1.776 -3.806 -0.872
222 H222 H H 0.000 -1.379 -4.474 -2.476
222 N21 N N 0.000 -3.339 -3.838 -2.236
222 C23 C CR6 0.000 -3.739 -4.891 -3.129
222 C37 C CR6 0.000 -4.098 -6.130 -2.635
222 CL2 CL CL 0.000 -4.090 -6.490 -0.945
222 C36 C CR16 0.000 -4.479 -7.133 -3.527
222 H36 H H 0.000 -4.762 -8.110 -3.155
222 C35 C CR6 0.000 -4.494 -6.877 -4.898
222 F42 F F 0.000 -4.860 -7.840 -5.755
222 C34 C CR16 0.000 -4.128 -5.620 -5.378
222 H34 H H 0.000 -4.140 -5.422 -6.442
222 C33 C CR16 0.000 -3.747 -4.617 -4.486
222 H33 H H 0.000 -3.462 -3.637 -4.850
222 C16 C CR6 0.000 -4.254 -2.954 -1.709
222 C15 C CR16 0.000 -5.453 -2.636 -2.510
222 H15 H H 0.000 -5.621 -3.096 -3.476
222 C14 C CR16 0.000 -6.317 -1.766 -2.002
222 H14 H H 0.000 -7.208 -1.511 -2.564
222 N17 N NRD6 0.000 -4.043 -2.430 -0.534
222 N11 N NR6 0.000 -4.943 -1.546 0.006
222 C13 C CR6 0.000 -6.085 -1.138 -0.684
222 O18 O O 0.000 -6.914 -0.304 -0.323
222 C2 C CR6 0.000 -4.571 -1.091 1.325
222 C3 C CR6 0.000 -3.844 -1.902 2.199
222 CL1 CL CL 0.000 -3.352 -3.496 1.749
222 C4 C CR16 0.000 -3.499 -1.432 3.467
222 H4 H H 0.000 -2.935 -2.062 4.143
222 C5 C CR16 0.000 -3.879 -0.150 3.862
222 H5 H H 0.000 -3.611 0.214 4.846
222 C6 C CR16 0.000 -4.605 0.663 2.991
222 H6 H H 0.000 -4.900 1.658 3.298
222 C1 C CR16 0.000 -4.950 0.192 1.724
222 H1 H H 0.000 -5.515 0.823 1.049
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
222 O56 n/a C46 START
222 C46 O56 N30 .
222 C45 C46 C50 .
222 C50 C45 C49 .
222 H50 C50 . .
222 C49 C50 C48 .
222 H49 C49 . .
222 C48 C49 C47 .
222 H48 C48 . .
222 C47 C48 C44 .
222 H47 C47 . .
222 C44 C47 C43 .
222 C43 C44 O55 .
222 O55 C43 . .
222 N30 C46 C27 .
222 C27 N30 C24 .
222 H271 C27 . .
222 H272 C27 . .
222 C24 C27 C22 .
222 H241 C24 . .
222 H242 C24 . .
222 C22 C24 N21 .
222 H221 C22 . .
222 H222 C22 . .
222 N21 C22 C16 .
222 C23 N21 C37 .
222 C37 C23 C36 .
222 CL2 C37 . .
222 C36 C37 C35 .
222 H36 C36 . .
222 C35 C36 C34 .
222 F42 C35 . .
222 C34 C35 C33 .
222 H34 C34 . .
222 C33 C34 H33 .
222 H33 C33 . .
222 C16 N21 N17 .
222 C15 C16 C14 .
222 H15 C15 . .
222 C14 C15 H14 .
222 H14 C14 . .
222 N17 C16 N11 .
222 N11 N17 C2 .
222 C13 N11 O18 .
222 O18 C13 . .
222 C2 N11 C3 .
222 C3 C2 C4 .
222 CL1 C3 . .
222 C4 C3 C5 .
222 H4 C4 . .
222 C5 C4 C6 .
222 H5 C5 . .
222 C6 C5 C1 .
222 H6 C6 . .
222 C1 C6 H1 .
222 H1 C1 . END
222 C13 C14 . ADD
222 C1 C2 . ADD
222 C23 C33 . ADD
222 N30 C43 . ADD
222 C44 C45 . 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
222 C13 C14 single 1.390 0.020
222 O18 C13 double 1.250 0.020
222 C13 N11 single 1.410 0.020
222 C1 C2 single 1.390 0.020
222 C1 C6 double 1.390 0.020
222 H1 C1 single 1.083 0.020
222 C2 N11 single 1.410 0.020
222 C3 C2 double 1.487 0.020
222 CL1 C3 single 1.795 0.020
222 C4 C3 single 1.390 0.020
222 C5 C4 double 1.390 0.020
222 H4 C4 single 1.083 0.020
222 C6 C5 single 1.390 0.020
222 H5 C5 single 1.083 0.020
222 H6 C6 single 1.083 0.020
222 C14 C15 double 1.390 0.020
222 H14 C14 single 1.083 0.020
222 N11 N17 single 1.400 0.020
222 C15 C16 single 1.390 0.020
222 H15 C15 single 1.083 0.020
222 C16 N21 single 1.400 0.020
222 N17 C16 double 1.350 0.020
222 C23 N21 single 1.400 0.020
222 N21 C22 single 1.455 0.020
222 C22 C24 single 1.524 0.020
222 H221 C22 single 1.092 0.020
222 H222 C22 single 1.092 0.020
222 C23 C33 single 1.390 0.020
222 C37 C23 double 1.487 0.020
222 C33 C34 double 1.390 0.020
222 H33 C33 single 1.083 0.020
222 C34 C35 single 1.390 0.020
222 H34 C34 single 1.083 0.020
222 F42 C35 single 1.345 0.020
222 C35 C36 double 1.390 0.020
222 C36 C37 single 1.390 0.020
222 H36 C36 single 1.083 0.020
222 CL2 C37 single 1.795 0.020
222 C24 C27 single 1.524 0.020
222 H241 C24 single 1.092 0.020
222 H242 C24 single 1.092 0.020
222 C27 N30 single 1.462 0.020
222 H271 C27 single 1.092 0.020
222 H272 C27 single 1.092 0.020
222 N30 C43 single 1.337 0.020
222 N30 C46 single 1.337 0.020
222 O55 C43 double 1.285 0.020
222 C43 C44 single 1.490 0.020
222 C44 C47 single 1.390 0.020
222 C44 C45 double 1.490 0.020
222 C50 C45 single 1.390 0.020
222 C45 C46 single 1.490 0.020
222 C46 O56 double 1.285 0.020
222 C47 C48 double 1.390 0.020
222 H47 C47 single 1.083 0.020
222 C48 C49 single 1.390 0.020
222 H48 C48 single 1.083 0.020
222 C49 C50 double 1.390 0.020
222 H49 C49 single 1.083 0.020
222 H50 C50 single 1.083 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
222 O56 C46 C45 108.000 3.000
222 O56 C46 N30 108.000 3.000
222 C45 C46 N30 108.000 3.000
222 C46 C45 C50 126.000 3.000
222 C46 C45 C44 108.000 3.000
222 C50 C45 C44 120.000 3.000
222 C45 C50 H50 120.000 3.000
222 C45 C50 C49 120.000 3.000
222 H50 C50 C49 120.000 3.000
222 C50 C49 H49 120.000 3.000
222 C50 C49 C48 120.000 3.000
222 H49 C49 C48 120.000 3.000
222 C49 C48 H48 120.000 3.000
222 C49 C48 C47 120.000 3.000
222 H48 C48 C47 120.000 3.000
222 C48 C47 H47 120.000 3.000
222 C48 C47 C44 120.000 3.000
222 H47 C47 C44 120.000 3.000
222 C47 C44 C43 126.000 3.000
222 C47 C44 C45 120.000 3.000
222 C43 C44 C45 108.000 3.000
222 C44 C43 O55 108.000 3.000
222 C44 C43 N30 108.000 3.000
222 O55 C43 N30 108.000 3.000
222 C46 N30 C27 126.000 3.000
222 C46 N30 C43 108.000 3.000
222 C27 N30 C43 126.000 3.000
222 N30 C27 H271 109.500 3.000
222 N30 C27 H272 109.500 3.000
222 N30 C27 C24 109.500 3.000
222 H271 C27 H272 107.900 3.000
222 H271 C27 C24 109.470 3.000
222 H272 C27 C24 109.470 3.000
222 C27 C24 H241 109.470 3.000
222 C27 C24 H242 109.470 3.000
222 C27 C24 C22 111.000 3.000
222 H241 C24 H242 107.900 3.000
222 H241 C24 C22 109.470 3.000
222 H242 C24 C22 109.470 3.000
222 C24 C22 H221 109.470 3.000
222 C24 C22 H222 109.470 3.000
222 C24 C22 N21 105.000 3.000
222 H221 C22 H222 107.900 3.000
222 H221 C22 N21 109.470 3.000
222 H222 C22 N21 109.470 3.000
222 C22 N21 C23 120.000 3.000
222 C22 N21 C16 120.000 3.000
222 C23 N21 C16 120.000 3.000
222 N21 C23 C37 120.000 3.000
222 N21 C23 C33 120.000 3.000
222 C37 C23 C33 120.000 3.000
222 C23 C37 CL2 120.000 3.000
222 C23 C37 C36 120.000 3.000
222 CL2 C37 C36 120.000 3.000
222 C37 C36 H36 120.000 3.000
222 C37 C36 C35 120.000 3.000
222 H36 C36 C35 120.000 3.000
222 C36 C35 F42 120.000 3.000
222 C36 C35 C34 120.000 3.000
222 F42 C35 C34 120.000 3.000
222 C35 C34 H34 120.000 3.000
222 C35 C34 C33 120.000 3.000
222 H34 C34 C33 120.000 3.000
222 C34 C33 H33 120.000 3.000
222 C34 C33 C23 120.000 3.000
222 H33 C33 C23 120.000 3.000
222 N21 C16 C15 120.000 3.000
222 N21 C16 N17 120.000 3.000
222 C15 C16 N17 120.000 3.000
222 C16 C15 H15 120.000 3.000
222 C16 C15 C14 120.000 3.000
222 H15 C15 C14 120.000 3.000
222 C15 C14 H14 120.000 3.000
222 C15 C14 C13 120.000 3.000
222 H14 C14 C13 120.000 3.000
222 C16 N17 N11 120.000 3.000
222 N17 N11 C13 120.000 3.000
222 N17 N11 C2 120.000 3.000
222 C13 N11 C2 120.000 3.000
222 N11 C13 O18 120.000 3.000
222 N11 C13 C14 120.000 3.000
222 O18 C13 C14 120.000 3.000
222 N11 C2 C3 120.000 3.000
222 N11 C2 C1 120.000 3.000
222 C3 C2 C1 120.000 3.000
222 C2 C3 CL1 120.000 3.000
222 C2 C3 C4 120.000 3.000
222 CL1 C3 C4 120.000 3.000
222 C3 C4 H4 120.000 3.000
222 C3 C4 C5 120.000 3.000
222 H4 C4 C5 120.000 3.000
222 C4 C5 H5 120.000 3.000
222 C4 C5 C6 120.000 3.000
222 H5 C5 C6 120.000 3.000
222 C5 C6 H6 120.000 3.000
222 C5 C6 C1 120.000 3.000
222 H6 C6 C1 120.000 3.000
222 C6 C1 H1 120.000 3.000
222 C6 C1 C2 120.000 3.000
222 H1 C1 C2 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
222 CONST_1 O56 C46 C45 C50 0.000 0.000 0
222 CONST_2 C46 C45 C50 C49 180.000 0.000 0
222 CONST_3 C45 C50 C49 C48 0.000 0.000 0
222 CONST_4 C50 C49 C48 C47 0.000 0.000 0
222 CONST_5 C49 C48 C47 C44 0.000 0.000 0
222 CONST_6 C48 C47 C44 C43 180.000 0.000 0
222 CONST_7 C47 C44 C45 C46 180.000 0.000 0
222 CONST_8 C47 C44 C43 O55 0.000 0.000 0
222 CONST_9 O56 C46 N30 C27 0.000 0.000 0
222 CONST_10 C46 N30 C43 C44 0.000 0.000 0
222 var_1 C46 N30 C27 C24 -86.538 20.000 1
222 var_2 N30 C27 C24 C22 -61.372 20.000 3
222 var_3 C27 C24 C22 N21 179.025 20.000 3
222 var_4 C24 C22 N21 C16 -58.389 20.000 1
222 var_5 C22 N21 C23 C37 92.301 20.000 1
222 CONST_11 N21 C23 C33 C34 180.000 0.000 0
222 CONST_12 N21 C23 C37 C36 180.000 0.000 0
222 CONST_13 C23 C37 C36 C35 0.000 0.000 0
222 CONST_14 C37 C36 C35 C34 0.000 0.000 0
222 CONST_15 C36 C35 C34 C33 0.000 0.000 0
222 CONST_16 C35 C34 C33 C23 0.000 0.000 0
222 var_6 C22 N21 C16 N17 -32.586 20.000 1
222 CONST_17 N21 C16 C15 C14 180.000 0.000 0
222 CONST_18 C16 C15 C14 C13 0.000 0.000 0
222 CONST_19 N21 C16 N17 N11 180.000 0.000 0
222 CONST_20 C16 N17 N11 C2 180.000 0.000 0
222 CONST_21 N17 N11 C13 O18 180.000 0.000 0
222 CONST_22 N11 C13 C14 C15 0.000 0.000 0
222 CONST_23 N17 N11 C2 C3 0.000 0.000 0
222 CONST_24 N11 C2 C3 C4 180.000 0.000 0
222 CONST_25 C2 C3 C4 C5 0.000 0.000 0
222 CONST_26 C3 C4 C5 C6 0.000 0.000 0
222 CONST_27 C4 C5 C6 C1 0.000 0.000 0
222 CONST_28 C5 C6 C1 C2 0.000 0.000 0
222 CONST_29 C6 C1 C2 N11 180.000 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
222 plan-1 C13 0.020
222 plan-1 C14 0.020
222 plan-1 N11 0.020
222 plan-1 O18 0.020
222 plan-1 C15 0.020
222 plan-1 C16 0.020
222 plan-1 N17 0.020
222 plan-1 H14 0.020
222 plan-1 C2 0.020
222 plan-1 H15 0.020
222 plan-1 N21 0.020
222 plan-2 C1 0.020
222 plan-2 C2 0.020
222 plan-2 C6 0.020
222 plan-2 H1 0.020
222 plan-2 C3 0.020
222 plan-2 C4 0.020
222 plan-2 C5 0.020
222 plan-2 N11 0.020
222 plan-2 CL1 0.020
222 plan-2 H4 0.020
222 plan-2 H5 0.020
222 plan-2 H6 0.020
222 plan-3 N21 0.020
222 plan-3 C16 0.020
222 plan-3 C22 0.020
222 plan-3 C23 0.020
222 plan-4 C23 0.020
222 plan-4 N21 0.020
222 plan-4 C33 0.020
222 plan-4 C37 0.020
222 plan-4 C34 0.020
222 plan-4 C35 0.020
222 plan-4 C36 0.020
222 plan-4 H33 0.020
222 plan-4 H34 0.020
222 plan-4 F42 0.020
222 plan-4 H36 0.020
222 plan-4 CL2 0.020
222 plan-5 N30 0.020
222 plan-5 C27 0.020
222 plan-5 C43 0.020
222 plan-5 C46 0.020
222 plan-5 C44 0.020
222 plan-5 O55 0.020
222 plan-5 C45 0.020
222 plan-5 C47 0.020
222 plan-5 C48 0.020
222 plan-5 C49 0.020
222 plan-5 C50 0.020
222 plan-5 O56 0.020
222 plan-5 H47 0.020
222 plan-5 H48 0.020
222 plan-5 H49 0.020
222 plan-5 H50 0.020
# ------------------------------------------------------
|
