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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
CBC CBC 'N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2' non-polymer 37 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CBC
#
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
CBC CL1 CL CL 0.000 0.000 0.000 0.000
CBC C48 C CR6 0.000 -1.730 -0.146 0.043
CBC C49 C CR16 0.000 -2.508 0.978 0.002
CBC H49 H H 0.000 -2.048 1.957 -0.056
CBC C50 C CR56 0.000 -3.899 0.857 0.037
CBC C53 C CR15 0.000 -5.005 1.813 0.006
CBC H53 H H 0.000 -4.932 2.892 -0.057
CBC C47 C CR16 0.000 -2.314 -1.404 0.117
CBC H47 H H 0.000 -1.685 -2.286 0.147
CBC C52 C CR16 0.000 -3.685 -1.543 0.152
CBC H52 H H 0.000 -4.129 -2.528 0.210
CBC C51 C CR56 0.000 -4.496 -0.415 0.112
CBC O40 O O2 0.000 -5.831 -0.237 0.130
CBC C54 C CR5 0.000 -6.143 1.075 0.071
CBC C39 C C 0.000 -7.507 1.621 0.071
CBC O37 O O 0.000 -7.681 2.823 0.015
CBC N32 N NH1 0.000 -8.566 0.789 0.134
CBC H32 H H 0.000 -8.422 -0.209 0.182
CBC N33 N NH1 0.000 -9.866 1.310 0.134
CBC H33 H H 0.000 -10.135 1.999 0.822
CBC S1 S ST 0.000 -10.964 0.795 -0.993
CBC O38 O OS 0.000 -12.209 1.366 -0.609
CBC O39 O OS 0.000 -10.334 0.971 -2.254
CBC C40 C CR6 0.000 -11.153 -0.945 -0.791
CBC C41 C CR6 0.000 -11.706 -1.449 0.370
CBC C46 C CT 0.000 -12.153 -0.512 1.462
CBC F51 F F 0.000 -12.549 -1.252 2.581
CBC F50 F F 0.000 -11.096 0.334 1.812
CBC F49 F F 0.000 -13.231 0.254 1.006
CBC C45 C CR16 0.000 -10.738 -1.806 -1.790
CBC H45 H H 0.000 -10.298 -1.411 -2.697
CBC C44 C CR16 0.000 -10.885 -3.171 -1.632
CBC H44 H H 0.000 -10.563 -3.845 -2.416
CBC C43 C CR16 0.000 -11.444 -3.675 -0.472
CBC H43 H H 0.000 -11.560 -4.745 -0.348
CBC C42 C CR16 0.000 -11.854 -2.815 0.530
CBC H42 H H 0.000 -12.291 -3.210 1.438
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
CBC CL1 n/a C48 START
CBC C48 CL1 C47 .
CBC C49 C48 C50 .
CBC H49 C49 . .
CBC C50 C49 C53 .
CBC C53 C50 H53 .
CBC H53 C53 . .
CBC C47 C48 C52 .
CBC H47 C47 . .
CBC C52 C47 C51 .
CBC H52 C52 . .
CBC C51 C52 O40 .
CBC O40 C51 C54 .
CBC C54 O40 C39 .
CBC C39 C54 N32 .
CBC O37 C39 . .
CBC N32 C39 N33 .
CBC H32 N32 . .
CBC N33 N32 S1 .
CBC H33 N33 . .
CBC S1 N33 C40 .
CBC O38 S1 . .
CBC O39 S1 . .
CBC C40 S1 C45 .
CBC C41 C40 C46 .
CBC C46 C41 F49 .
CBC F51 C46 . .
CBC F50 C46 . .
CBC F49 C46 . .
CBC C45 C40 C44 .
CBC H45 C45 . .
CBC C44 C45 C43 .
CBC H44 C44 . .
CBC C43 C44 C42 .
CBC H43 C43 . .
CBC C42 C43 H42 .
CBC H42 C42 . END
CBC C41 C42 . ADD
CBC C54 C53 . ADD
CBC C51 C50 . 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
CBC F49 C46 single 1.320 0.020
CBC F50 C46 single 1.320 0.020
CBC F51 C46 single 1.320 0.020
CBC C46 C41 single 1.500 0.020
CBC C41 C42 double 1.390 0.020
CBC C41 C40 single 1.487 0.020
CBC C42 C43 single 1.390 0.020
CBC H42 C42 single 1.083 0.020
CBC C43 C44 double 1.390 0.020
CBC H43 C43 single 1.083 0.020
CBC C44 C45 single 1.390 0.020
CBC H44 C44 single 1.083 0.020
CBC C45 C40 double 1.390 0.020
CBC H45 C45 single 1.083 0.020
CBC C40 S1 single 1.595 0.020
CBC O38 S1 double 1.436 0.020
CBC O39 S1 double 1.436 0.020
CBC S1 N33 single 1.600 0.020
CBC N33 N32 single 1.400 0.020
CBC H33 N33 single 1.010 0.020
CBC N32 C39 single 1.330 0.020
CBC H32 N32 single 1.010 0.020
CBC O37 C39 double 1.220 0.020
CBC C39 C54 single 1.490 0.020
CBC C54 C53 double 1.387 0.020
CBC C54 O40 single 1.370 0.020
CBC C53 C50 single 1.440 0.020
CBC H53 C53 single 1.083 0.020
CBC O40 C51 single 1.329 0.020
CBC C51 C50 single 1.490 0.020
CBC C51 C52 double 1.390 0.020
CBC C50 C49 double 1.390 0.020
CBC C49 C48 single 1.390 0.020
CBC H49 C49 single 1.083 0.020
CBC C52 C47 single 1.390 0.020
CBC H52 C52 single 1.083 0.020
CBC C47 C48 double 1.390 0.020
CBC H47 C47 single 1.083 0.020
CBC C48 CL1 single 1.795 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
CBC CL1 C48 C49 120.000 3.000
CBC CL1 C48 C47 120.000 3.000
CBC C49 C48 C47 120.000 3.000
CBC C48 C49 H49 120.000 3.000
CBC C48 C49 C50 120.000 3.000
CBC H49 C49 C50 120.000 3.000
CBC C49 C50 C53 126.000 3.000
CBC C49 C50 C51 120.000 3.000
CBC C53 C50 C51 120.000 3.000
CBC C50 C53 H53 108.000 3.000
CBC C50 C53 C54 108.000 3.000
CBC H53 C53 C54 126.000 3.000
CBC C48 C47 H47 120.000 3.000
CBC C48 C47 C52 120.000 3.000
CBC H47 C47 C52 120.000 3.000
CBC C47 C52 H52 120.000 3.000
CBC C47 C52 C51 120.000 3.000
CBC H52 C52 C51 120.000 3.000
CBC C52 C51 O40 120.000 3.000
CBC C52 C51 C50 120.000 3.000
CBC O40 C51 C50 120.000 3.000
CBC C51 O40 C54 120.000 3.000
CBC O40 C54 C39 108.000 3.000
CBC O40 C54 C53 108.000 3.000
CBC C39 C54 C53 126.000 3.000
CBC C54 C39 O37 120.500 3.000
CBC C54 C39 N32 120.000 3.000
CBC O37 C39 N32 123.000 3.000
CBC C39 N32 H32 120.000 3.000
CBC C39 N32 N33 120.000 3.000
CBC H32 N32 N33 120.000 3.000
CBC N32 N33 H33 120.000 3.000
CBC N32 N33 S1 120.000 3.000
CBC H33 N33 S1 120.000 3.000
CBC N33 S1 O38 109.500 3.000
CBC N33 S1 O39 109.500 3.000
CBC N33 S1 C40 109.500 3.000
CBC O38 S1 O39 109.500 3.000
CBC O38 S1 C40 109.500 3.000
CBC O39 S1 C40 109.500 3.000
CBC S1 C40 C41 120.000 3.000
CBC S1 C40 C45 120.000 3.000
CBC C41 C40 C45 120.000 3.000
CBC C40 C41 C46 120.000 3.000
CBC C40 C41 C42 120.000 3.000
CBC C46 C41 C42 120.000 3.000
CBC C41 C46 F51 109.470 3.000
CBC C41 C46 F50 109.470 3.000
CBC C41 C46 F49 109.470 3.000
CBC F51 C46 F50 109.470 3.000
CBC F51 C46 F49 109.470 3.000
CBC F50 C46 F49 109.470 3.000
CBC C40 C45 H45 120.000 3.000
CBC C40 C45 C44 120.000 3.000
CBC H45 C45 C44 120.000 3.000
CBC C45 C44 H44 120.000 3.000
CBC C45 C44 C43 120.000 3.000
CBC H44 C44 C43 120.000 3.000
CBC C44 C43 H43 120.000 3.000
CBC C44 C43 C42 120.000 3.000
CBC H43 C43 C42 120.000 3.000
CBC C43 C42 H42 120.000 3.000
CBC C43 C42 C41 120.000 3.000
CBC H42 C42 C41 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
CBC CONST_1 CL1 C48 C49 C50 180.000 0.000 0
CBC CONST_2 C48 C49 C50 C53 180.000 0.000 0
CBC CONST_3 C49 C50 C53 C54 180.000 0.000 0
CBC CONST_4 CL1 C48 C47 C52 180.000 0.000 0
CBC CONST_5 C48 C47 C52 C51 0.000 0.000 0
CBC CONST_6 C47 C52 C51 O40 180.000 0.000 0
CBC CONST_7 C52 C51 C50 C49 0.000 0.000 0
CBC CONST_8 C52 C51 O40 C54 180.000 0.000 0
CBC CONST_9 C51 O40 C54 C39 180.000 0.000 0
CBC CONST_10 O40 C54 C53 C50 0.000 0.000 0
CBC var_1 O40 C54 C39 N32 0.040 20.000 1
CBC CONST_11 C54 C39 N32 N33 180.000 0.000 0
CBC var_2 C39 N32 N33 S1 125.023 20.000 1
CBC var_3 N32 N33 S1 C40 59.660 20.000 1
CBC var_4 N33 S1 C40 C45 -114.094 20.000 1
CBC CONST_12 S1 C40 C41 C46 0.000 0.000 0
CBC CONST_13 C40 C41 C42 C43 0.000 0.000 0
CBC var_5 C40 C41 C46 F49 65.993 20.000 1
CBC CONST_14 S1 C40 C45 C44 180.000 0.000 0
CBC CONST_15 C40 C45 C44 C43 0.000 0.000 0
CBC CONST_16 C45 C44 C43 C42 0.000 0.000 0
CBC CONST_17 C44 C43 C42 C41 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CBC chir_01 C46 F49 F50 F51 negativ
CBC chir_02 S1 C40 O38 O39 positiv
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
CBC plan-1 C41 0.020
CBC plan-1 C46 0.020
CBC plan-1 C42 0.020
CBC plan-1 C40 0.020
CBC plan-1 C43 0.020
CBC plan-1 C44 0.020
CBC plan-1 C45 0.020
CBC plan-1 H42 0.020
CBC plan-1 H43 0.020
CBC plan-1 H44 0.020
CBC plan-1 H45 0.020
CBC plan-1 S1 0.020
CBC plan-2 N33 0.020
CBC plan-2 S1 0.020
CBC plan-2 N32 0.020
CBC plan-2 H33 0.020
CBC plan-2 H32 0.020
CBC plan-3 N32 0.020
CBC plan-3 N33 0.020
CBC plan-3 C39 0.020
CBC plan-3 H32 0.020
CBC plan-3 H33 0.020
CBC plan-4 C39 0.020
CBC plan-4 N32 0.020
CBC plan-4 O37 0.020
CBC plan-4 C54 0.020
CBC plan-4 H32 0.020
CBC plan-5 C54 0.020
CBC plan-5 C39 0.020
CBC plan-5 C53 0.020
CBC plan-5 O40 0.020
CBC plan-5 C50 0.020
CBC plan-5 H53 0.020
CBC plan-5 C51 0.020
CBC plan-5 C49 0.020
CBC plan-5 C48 0.020
CBC plan-5 H49 0.020
CBC plan-5 C47 0.020
CBC plan-5 CL1 0.020
CBC plan-5 C52 0.020
CBC plan-5 H52 0.020
CBC plan-5 H47 0.020
# ------------------------------------------------------
|
