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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
CDB CDB '2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PY' non-polymer 55 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDB
#
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
CDB F47 F F 0.000 0.000 0.000 0.000
CDB C43 C CR6 0.000 0.013 -1.245 0.523
CDB C44 C CR6 0.000 1.165 -1.751 1.110
CDB C1 C CH3 0.000 2.426 -0.926 1.170
CDB H13 H H 0.000 2.174 0.101 1.225
CDB H12 H H 0.000 2.986 -1.199 2.027
CDB H11 H H 0.000 3.004 -1.102 0.300
CDB C45 C CR16 0.000 1.130 -3.033 1.634
CDB H45 H H 0.000 2.012 -3.461 2.094
CDB C50 C CR16 0.000 -0.044 -3.759 1.561
CDB H50 H H 0.000 -0.079 -4.762 1.969
CDB N46 N NRD6 0.000 -1.122 -3.246 1.002
CDB C40 C CR6 0.000 -1.127 -2.029 0.493
CDB C39 C CH2 0.000 -2.387 -1.490 -0.135
CDB H391 H H 0.000 -2.963 -2.315 -0.559
CDB H392 H H 0.000 -2.125 -0.786 -0.928
CDB N37 N NH1 0.000 -3.186 -0.806 0.883
CDB H37 H H 0.000 -2.855 -0.757 1.836
CDB C34 C C 0.000 -4.364 -0.241 0.549
CDB O38 O O 0.000 -4.760 -0.299 -0.595
CDB C33 C CH2 0.000 -5.186 0.463 1.597
CDB H331 H H 0.000 -4.607 1.287 2.020
CDB H332 H H 0.000 -5.446 -0.242 2.389
CDB N23 N NR6 0.000 -6.409 0.988 0.987
CDB C22 C CR6 0.000 -7.530 0.233 0.943
CDB O28 O O 0.000 -7.541 -0.895 1.404
CDB C24 C CR6 0.000 -6.436 2.247 0.465
CDB C29 C CH3 0.000 -5.195 3.100 0.514
CDB H293 H H 0.000 -4.908 3.247 1.523
CDB H292 H H 0.000 -4.412 2.615 -0.009
CDB H291 H H 0.000 -5.392 4.038 0.063
CDB C25 C CR16 0.000 -7.560 2.740 -0.100
CDB H25 H H 0.000 -7.549 3.742 -0.509
CDB N26 N NR16 1.000 -8.682 2.024 -0.167
CDB H26 H H 0.000 -9.529 2.435 -0.609
CDB C21 C CR6 0.000 -8.731 0.803 0.321
CDB N18 N NH1 0.000 -9.904 0.062 0.247
CDB H18 H H 0.000 -9.934 -0.875 0.623
CDB C12 C CH2 0.000 -11.097 0.640 -0.377
CDB H121 H H 0.000 -10.877 0.893 -1.416
CDB H122 H H 0.000 -11.387 1.544 0.163
CDB C11 C CT 0.000 -12.241 -0.375 -0.328
CDB F13 F F 0.000 -11.867 -1.532 -1.019
CDB F1 F F 0.000 -12.520 -0.698 1.005
CDB C2 C CR6 0.000 -13.468 0.220 -0.969
CDB C3 C CR16 0.000 -14.369 0.928 -0.195
CDB H3 H H 0.000 -14.197 1.056 0.866
CDB C4 C CR16 0.000 -15.494 1.471 -0.795
CDB H4 H H 0.000 -16.216 2.030 -0.214
CDB C5 C CR16 0.000 -15.673 1.280 -2.156
CDB H5 H H 0.000 -16.541 1.690 -2.658
CDB C6 C CR16 0.000 -14.730 0.561 -2.866
CDB H6 H H 0.000 -14.864 0.405 -3.929
CDB N1 N NR16 1.000 -13.668 0.062 -2.262
CDB H1 H H 0.000 -12.970 -0.469 -2.821
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
CDB F47 n/a C43 START
CDB C43 F47 C44 .
CDB C44 C43 C45 .
CDB C1 C44 H11 .
CDB H13 C1 . .
CDB H12 C1 . .
CDB H11 C1 . .
CDB C45 C44 C50 .
CDB H45 C45 . .
CDB C50 C45 N46 .
CDB H50 C50 . .
CDB N46 C50 C40 .
CDB C40 N46 C39 .
CDB C39 C40 N37 .
CDB H391 C39 . .
CDB H392 C39 . .
CDB N37 C39 C34 .
CDB H37 N37 . .
CDB C34 N37 C33 .
CDB O38 C34 . .
CDB C33 C34 N23 .
CDB H331 C33 . .
CDB H332 C33 . .
CDB N23 C33 C24 .
CDB C22 N23 O28 .
CDB O28 C22 . .
CDB C24 N23 C25 .
CDB C29 C24 H291 .
CDB H293 C29 . .
CDB H292 C29 . .
CDB H291 C29 . .
CDB C25 C24 N26 .
CDB H25 C25 . .
CDB N26 C25 C21 .
CDB H26 N26 . .
CDB C21 N26 N18 .
CDB N18 C21 C12 .
CDB H18 N18 . .
CDB C12 N18 C11 .
CDB H121 C12 . .
CDB H122 C12 . .
CDB C11 C12 C2 .
CDB F13 C11 . .
CDB F1 C11 . .
CDB C2 C11 C3 .
CDB C3 C2 C4 .
CDB H3 C3 . .
CDB C4 C3 C5 .
CDB H4 C4 . .
CDB C5 C4 C6 .
CDB H5 C5 . .
CDB C6 C5 N1 .
CDB H6 C6 . .
CDB N1 C6 H1 .
CDB H1 N1 . END
CDB N1 C2 . ADD
CDB C21 C22 . ADD
CDB C40 C43 . 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
CDB N1 C2 double 1.337 0.020
CDB N1 C6 single 1.337 0.020
CDB H1 N1 single 1.040 0.020
CDB C3 C2 single 1.390 0.020
CDB C2 C11 single 1.500 0.020
CDB C4 C3 double 1.390 0.020
CDB H3 C3 single 1.083 0.020
CDB C5 C4 single 1.390 0.020
CDB H4 C4 single 1.083 0.020
CDB C6 C5 double 1.390 0.020
CDB H5 C5 single 1.083 0.020
CDB H6 C6 single 1.083 0.020
CDB C11 C12 single 1.524 0.020
CDB F13 C11 single 1.320 0.020
CDB F1 C11 single 1.320 0.020
CDB C12 N18 single 1.450 0.020
CDB H121 C12 single 1.092 0.020
CDB H122 C12 single 1.092 0.020
CDB N18 C21 single 1.350 0.020
CDB H18 N18 single 1.010 0.020
CDB C21 C22 single 1.487 0.020
CDB C21 N26 double 1.337 0.020
CDB C22 N23 single 1.410 0.020
CDB O28 C22 double 1.250 0.020
CDB C24 N23 single 1.410 0.020
CDB N23 C33 single 1.465 0.020
CDB C25 C24 double 1.390 0.020
CDB C29 C24 single 1.506 0.020
CDB N26 C25 single 1.337 0.020
CDB H25 C25 single 1.083 0.020
CDB H26 N26 single 1.040 0.020
CDB H291 C29 single 1.059 0.020
CDB H292 C29 single 1.059 0.020
CDB H293 C29 single 1.059 0.020
CDB C33 C34 single 1.510 0.020
CDB H331 C33 single 1.092 0.020
CDB H332 C33 single 1.092 0.020
CDB C34 N37 single 1.330 0.020
CDB O38 C34 double 1.220 0.020
CDB N37 C39 single 1.450 0.020
CDB H37 N37 single 1.010 0.020
CDB C39 C40 single 1.511 0.020
CDB H391 C39 single 1.092 0.020
CDB H392 C39 single 1.092 0.020
CDB C40 C43 double 1.487 0.020
CDB C40 N46 single 1.350 0.020
CDB C44 C43 single 1.487 0.020
CDB C43 F47 single 1.345 0.020
CDB C45 C44 double 1.390 0.020
CDB C1 C44 single 1.506 0.020
CDB C50 C45 single 1.390 0.020
CDB H45 C45 single 1.083 0.020
CDB N46 C50 double 1.337 0.020
CDB H50 C50 single 1.083 0.020
CDB H11 C1 single 1.059 0.020
CDB H12 C1 single 1.059 0.020
CDB H13 C1 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
CDB F47 C43 C44 120.000 3.000
CDB F47 C43 C40 120.000 3.000
CDB C44 C43 C40 120.000 3.000
CDB C43 C44 C1 120.000 3.000
CDB C43 C44 C45 120.000 3.000
CDB C1 C44 C45 120.000 3.000
CDB C44 C1 H13 109.470 3.000
CDB C44 C1 H12 109.470 3.000
CDB C44 C1 H11 109.470 3.000
CDB H13 C1 H12 109.470 3.000
CDB H13 C1 H11 109.470 3.000
CDB H12 C1 H11 109.470 3.000
CDB C44 C45 H45 120.000 3.000
CDB C44 C45 C50 120.000 3.000
CDB H45 C45 C50 120.000 3.000
CDB C45 C50 H50 120.000 3.000
CDB C45 C50 N46 120.000 3.000
CDB H50 C50 N46 120.000 3.000
CDB C50 N46 C40 120.000 3.000
CDB N46 C40 C39 120.000 3.000
CDB N46 C40 C43 120.000 3.000
CDB C39 C40 C43 120.000 3.000
CDB C40 C39 H391 109.470 3.000
CDB C40 C39 H392 109.470 3.000
CDB C40 C39 N37 109.500 3.000
CDB H391 C39 H392 107.900 3.000
CDB H391 C39 N37 109.470 3.000
CDB H392 C39 N37 109.470 3.000
CDB C39 N37 H37 118.500 3.000
CDB C39 N37 C34 121.500 3.000
CDB H37 N37 C34 120.000 3.000
CDB N37 C34 O38 123.000 3.000
CDB N37 C34 C33 116.500 3.000
CDB O38 C34 C33 120.500 3.000
CDB C34 C33 H331 109.470 3.000
CDB C34 C33 H332 109.470 3.000
CDB C34 C33 N23 109.500 3.000
CDB H331 C33 H332 107.900 3.000
CDB H331 C33 N23 109.470 3.000
CDB H332 C33 N23 109.470 3.000
CDB C33 N23 C22 120.000 3.000
CDB C33 N23 C24 120.000 3.000
CDB C22 N23 C24 120.000 3.000
CDB N23 C22 O28 120.000 3.000
CDB N23 C22 C21 120.000 3.000
CDB O28 C22 C21 120.000 3.000
CDB N23 C24 C29 120.000 3.000
CDB N23 C24 C25 120.000 3.000
CDB C29 C24 C25 120.000 3.000
CDB C24 C29 H293 109.470 3.000
CDB C24 C29 H292 109.470 3.000
CDB C24 C29 H291 109.470 3.000
CDB H293 C29 H292 109.470 3.000
CDB H293 C29 H291 109.470 3.000
CDB H292 C29 H291 109.470 3.000
CDB C24 C25 H25 120.000 3.000
CDB C24 C25 N26 120.000 3.000
CDB H25 C25 N26 120.000 3.000
CDB C25 N26 H26 120.000 3.000
CDB C25 N26 C21 120.000 3.000
CDB H26 N26 C21 120.000 3.000
CDB N26 C21 N18 120.000 3.000
CDB N26 C21 C22 120.000 3.000
CDB N18 C21 C22 120.000 3.000
CDB C21 N18 H18 120.000 3.000
CDB C21 N18 C12 120.000 3.000
CDB H18 N18 C12 118.500 3.000
CDB N18 C12 H121 109.470 3.000
CDB N18 C12 H122 109.470 3.000
CDB N18 C12 C11 109.500 3.000
CDB H121 C12 H122 107.900 3.000
CDB H121 C12 C11 109.470 3.000
CDB H122 C12 C11 109.470 3.000
CDB C12 C11 F13 109.470 3.000
CDB C12 C11 F1 109.470 3.000
CDB C12 C11 C2 109.500 3.000
CDB F13 C11 F1 109.470 3.000
CDB F13 C11 C2 109.470 3.000
CDB F1 C11 C2 109.470 3.000
CDB C11 C2 C3 120.000 3.000
CDB C11 C2 N1 120.000 3.000
CDB C3 C2 N1 120.000 3.000
CDB C2 C3 H3 120.000 3.000
CDB C2 C3 C4 120.000 3.000
CDB H3 C3 C4 120.000 3.000
CDB C3 C4 H4 120.000 3.000
CDB C3 C4 C5 120.000 3.000
CDB H4 C4 C5 120.000 3.000
CDB C4 C5 H5 120.000 3.000
CDB C4 C5 C6 120.000 3.000
CDB H5 C5 C6 120.000 3.000
CDB C5 C6 H6 120.000 3.000
CDB C5 C6 N1 120.000 3.000
CDB H6 C6 N1 120.000 3.000
CDB C6 N1 H1 120.000 3.000
CDB C6 N1 C2 120.000 3.000
CDB H1 N1 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
CDB CONST_1 F47 C43 C44 C45 180.000 0.000 0
CDB var_1 C43 C44 C1 H11 -89.692 20.000 1
CDB CONST_2 C43 C44 C45 C50 0.000 0.000 0
CDB CONST_3 C44 C45 C50 N46 0.000 0.000 0
CDB CONST_4 C45 C50 N46 C40 0.000 0.000 0
CDB CONST_5 C50 N46 C40 C39 180.000 0.000 0
CDB CONST_6 N46 C40 C43 F47 180.000 0.000 0
CDB var_2 N46 C40 C39 N37 90.022 20.000 2
CDB var_3 C40 C39 N37 C34 -179.998 20.000 3
CDB CONST_7 C39 N37 C34 C33 180.000 0.000 0
CDB var_4 N37 C34 C33 N23 179.971 20.000 3
CDB var_5 C34 C33 N23 C24 -90.471 20.000 1
CDB CONST_8 C33 N23 C22 O28 0.000 0.000 0
CDB CONST_9 C33 N23 C24 C25 180.000 0.000 0
CDB var_6 N23 C24 C29 H291 179.745 20.000 1
CDB CONST_10 N23 C24 C25 N26 0.000 0.000 0
CDB CONST_11 C24 C25 N26 C21 0.000 0.000 0
CDB CONST_12 C25 N26 C21 N18 180.000 0.000 0
CDB CONST_13 N26 C21 C22 N23 0.000 0.000 0
CDB var_7 N26 C21 N18 C12 -0.027 20.000 1
CDB var_8 C21 N18 C12 C11 -179.985 20.000 3
CDB var_9 N18 C12 C11 C2 -179.996 20.000 1
CDB var_10 C12 C11 C2 C3 -90.029 20.000 1
CDB CONST_14 C11 C2 C3 C4 180.000 0.000 0
CDB CONST_15 C2 C3 C4 C5 0.000 0.000 0
CDB CONST_16 C3 C4 C5 C6 0.000 0.000 0
CDB CONST_17 C4 C5 C6 N1 0.000 0.000 0
CDB CONST_18 C5 C6 N1 C2 0.000 0.000 0
CDB CONST_19 C6 N1 C2 C11 180.000 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
CDB chir_01 C11 C2 C12 F13 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
CDB plan-1 N1 0.020
CDB plan-1 C2 0.020
CDB plan-1 C6 0.020
CDB plan-1 H1 0.020
CDB plan-1 C3 0.020
CDB plan-1 C4 0.020
CDB plan-1 C5 0.020
CDB plan-1 C11 0.020
CDB plan-1 H3 0.020
CDB plan-1 H4 0.020
CDB plan-1 H5 0.020
CDB plan-1 H6 0.020
CDB plan-2 N18 0.020
CDB plan-2 C12 0.020
CDB plan-2 C21 0.020
CDB plan-2 H18 0.020
CDB plan-3 C21 0.020
CDB plan-3 N18 0.020
CDB plan-3 C22 0.020
CDB plan-3 N26 0.020
CDB plan-3 N23 0.020
CDB plan-3 C24 0.020
CDB plan-3 C25 0.020
CDB plan-3 O28 0.020
CDB plan-3 C33 0.020
CDB plan-3 C29 0.020
CDB plan-3 H25 0.020
CDB plan-3 H26 0.020
CDB plan-3 H18 0.020
CDB plan-4 C34 0.020
CDB plan-4 C33 0.020
CDB plan-4 N37 0.020
CDB plan-4 O38 0.020
CDB plan-4 H37 0.020
CDB plan-5 N37 0.020
CDB plan-5 C34 0.020
CDB plan-5 C39 0.020
CDB plan-5 H37 0.020
CDB plan-6 C40 0.020
CDB plan-6 C39 0.020
CDB plan-6 C43 0.020
CDB plan-6 N46 0.020
CDB plan-6 C44 0.020
CDB plan-6 C45 0.020
CDB plan-6 C50 0.020
CDB plan-6 F47 0.020
CDB plan-6 C1 0.020
CDB plan-6 H45 0.020
CDB plan-6 H50 0.020
# ------------------------------------------------------
|
