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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
CDA CDA '2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PY' non-polymer 50 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDA
#
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
CDA F47 F F 0.000 0.000 0.000 0.000
CDA C43 C CR6 0.000 -0.186 0.394 1.279
CDA C44 C CR16 0.000 0.865 0.934 2.008
CDA H44 H H 0.000 1.846 1.049 1.566
CDA C45 C CR16 0.000 0.626 1.323 3.316
CDA H45 H H 0.000 1.422 1.745 3.917
CDA C50 C CR16 0.000 -0.642 1.167 3.845
CDA H50 H H 0.000 -0.835 1.468 4.868
CDA N46 N NRD6 0.000 -1.618 0.656 3.122
CDA C40 C CR6 0.000 -1.429 0.274 1.874
CDA C39 C CH2 0.000 -2.579 -0.305 1.090
CDA H391 H H 0.000 -3.263 -0.816 1.772
CDA H392 H H 0.000 -2.196 -1.020 0.358
CDA N37 N NH1 0.000 -3.290 0.771 0.398
CDA H37 H H 0.000 -2.977 1.727 0.495
CDA C34 C C 0.000 -4.362 0.488 -0.369
CDA O38 O O 0.000 -4.737 -0.659 -0.485
CDA C33 C CH2 0.000 -5.093 1.596 -1.081
CDA H331 H H 0.000 -4.407 2.105 -1.761
CDA H332 H H 0.000 -5.473 2.310 -0.347
CDA N23 N NR6 0.000 -6.211 1.033 -1.843
CDA C22 C CR6 0.000 -7.429 0.904 -1.274
CDA O28 O O 0.000 -7.620 1.247 -0.120
CDA C24 C CR6 0.000 -6.037 0.642 -3.137
CDA C29 C CH3 0.000 -4.683 0.788 -3.782
CDA H293 H H 0.000 -4.400 1.809 -3.781
CDA H292 H H 0.000 -3.970 0.224 -3.239
CDA H291 H H 0.000 -4.727 0.435 -4.779
CDA C25 C CR16 0.000 -7.060 0.123 -3.847
CDA H25 H H 0.000 -6.889 -0.181 -4.873
CDA N26 N NRD6 0.000 -8.275 -0.026 -3.320
CDA C21 C CR6 0.000 -8.518 0.334 -2.077
CDA N18 N NH1 0.000 -9.785 0.176 -1.535
CDA H18 H H 0.000 -9.964 0.454 -0.581
CDA C12 C CH2 0.000 -10.863 -0.394 -2.346
CDA H121 H H 0.000 -10.585 -1.401 -2.665
CDA H122 H H 0.000 -11.028 0.233 -3.225
CDA C11 C CT 0.000 -12.147 -0.458 -1.516
CDA F13 F F 0.000 -11.935 -1.260 -0.391
CDA F1 F F 0.000 -12.503 0.833 -1.108
CDA C2 C CR6 0.000 -13.256 -1.043 -2.350
CDA C3 C CR16 0.000 -14.516 -1.197 -1.801
CDA H3 H H 0.000 -14.708 -0.899 -0.778
CDA C4 C CR16 0.000 -15.530 -1.737 -2.577
CDA H4 H H 0.000 -16.527 -1.868 -2.174
CDA C5 C CR16 0.000 -15.238 -2.104 -3.881
CDA H5 H H 0.000 -16.005 -2.530 -4.516
CDA C6 C CR16 0.000 -13.956 -1.921 -4.361
CDA H6 H H 0.000 -13.718 -2.208 -5.378
CDA N1 N NRD6 0.000 -13.017 -1.399 -3.596
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
CDA F47 n/a C43 START
CDA C43 F47 C44 .
CDA C44 C43 C45 .
CDA H44 C44 . .
CDA C45 C44 C50 .
CDA H45 C45 . .
CDA C50 C45 N46 .
CDA H50 C50 . .
CDA N46 C50 C40 .
CDA C40 N46 C39 .
CDA C39 C40 N37 .
CDA H391 C39 . .
CDA H392 C39 . .
CDA N37 C39 C34 .
CDA H37 N37 . .
CDA C34 N37 C33 .
CDA O38 C34 . .
CDA C33 C34 N23 .
CDA H331 C33 . .
CDA H332 C33 . .
CDA N23 C33 C24 .
CDA C22 N23 O28 .
CDA O28 C22 . .
CDA C24 N23 C25 .
CDA C29 C24 H291 .
CDA H293 C29 . .
CDA H292 C29 . .
CDA H291 C29 . .
CDA C25 C24 N26 .
CDA H25 C25 . .
CDA N26 C25 C21 .
CDA C21 N26 N18 .
CDA N18 C21 C12 .
CDA H18 N18 . .
CDA C12 N18 C11 .
CDA H121 C12 . .
CDA H122 C12 . .
CDA C11 C12 C2 .
CDA F13 C11 . .
CDA F1 C11 . .
CDA C2 C11 C3 .
CDA C3 C2 C4 .
CDA H3 C3 . .
CDA C4 C3 C5 .
CDA H4 C4 . .
CDA C5 C4 C6 .
CDA H5 C5 . .
CDA C6 C5 N1 .
CDA H6 C6 . .
CDA N1 C6 . END
CDA N1 C2 . ADD
CDA C21 C22 . ADD
CDA 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
CDA N1 C2 single 1.350 0.020
CDA N1 C6 double 1.337 0.020
CDA C3 C2 double 1.390 0.020
CDA C2 C11 single 1.500 0.020
CDA C4 C3 single 1.390 0.020
CDA H3 C3 single 1.083 0.020
CDA C5 C4 double 1.390 0.020
CDA H4 C4 single 1.083 0.020
CDA C6 C5 single 1.390 0.020
CDA H5 C5 single 1.083 0.020
CDA H6 C6 single 1.083 0.020
CDA C11 C12 single 1.524 0.020
CDA F13 C11 single 1.320 0.020
CDA F1 C11 single 1.320 0.020
CDA C12 N18 single 1.450 0.020
CDA H121 C12 single 1.092 0.020
CDA H122 C12 single 1.092 0.020
CDA N18 C21 single 1.350 0.020
CDA H18 N18 single 1.010 0.020
CDA C21 C22 single 1.487 0.020
CDA C21 N26 double 1.350 0.020
CDA C22 N23 single 1.410 0.020
CDA O28 C22 double 1.250 0.020
CDA C24 N23 single 1.410 0.020
CDA N23 C33 single 1.465 0.020
CDA C25 C24 double 1.390 0.020
CDA C29 C24 single 1.506 0.020
CDA N26 C25 single 1.337 0.020
CDA H25 C25 single 1.083 0.020
CDA H291 C29 single 1.059 0.020
CDA H292 C29 single 1.059 0.020
CDA H293 C29 single 1.059 0.020
CDA C33 C34 single 1.510 0.020
CDA H331 C33 single 1.092 0.020
CDA H332 C33 single 1.092 0.020
CDA C34 N37 single 1.330 0.020
CDA O38 C34 double 1.220 0.020
CDA N37 C39 single 1.450 0.020
CDA H37 N37 single 1.010 0.020
CDA C39 C40 single 1.511 0.020
CDA H391 C39 single 1.092 0.020
CDA H392 C39 single 1.092 0.020
CDA C40 C43 double 1.487 0.020
CDA C40 N46 single 1.350 0.020
CDA C44 C43 single 1.390 0.020
CDA C43 F47 single 1.345 0.020
CDA C45 C44 double 1.390 0.020
CDA H44 C44 single 1.083 0.020
CDA C50 C45 single 1.390 0.020
CDA H45 C45 single 1.083 0.020
CDA N46 C50 double 1.337 0.020
CDA 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
CDA F47 C43 C44 120.000 3.000
CDA F47 C43 C40 120.000 3.000
CDA C44 C43 C40 120.000 3.000
CDA C43 C44 H44 120.000 3.000
CDA C43 C44 C45 120.000 3.000
CDA H44 C44 C45 120.000 3.000
CDA C44 C45 H45 120.000 3.000
CDA C44 C45 C50 120.000 3.000
CDA H45 C45 C50 120.000 3.000
CDA C45 C50 H50 120.000 3.000
CDA C45 C50 N46 120.000 3.000
CDA H50 C50 N46 120.000 3.000
CDA C50 N46 C40 120.000 3.000
CDA N46 C40 C39 120.000 3.000
CDA N46 C40 C43 120.000 3.000
CDA C39 C40 C43 120.000 3.000
CDA C40 C39 H391 109.470 3.000
CDA C40 C39 H392 109.470 3.000
CDA C40 C39 N37 109.500 3.000
CDA H391 C39 H392 107.900 3.000
CDA H391 C39 N37 109.470 3.000
CDA H392 C39 N37 109.470 3.000
CDA C39 N37 H37 118.500 3.000
CDA C39 N37 C34 121.500 3.000
CDA H37 N37 C34 120.000 3.000
CDA N37 C34 O38 123.000 3.000
CDA N37 C34 C33 116.500 3.000
CDA O38 C34 C33 120.500 3.000
CDA C34 C33 H331 109.470 3.000
CDA C34 C33 H332 109.470 3.000
CDA C34 C33 N23 109.500 3.000
CDA H331 C33 H332 107.900 3.000
CDA H331 C33 N23 109.470 3.000
CDA H332 C33 N23 109.470 3.000
CDA C33 N23 C22 120.000 3.000
CDA C33 N23 C24 120.000 3.000
CDA C22 N23 C24 120.000 3.000
CDA N23 C22 O28 120.000 3.000
CDA N23 C22 C21 120.000 3.000
CDA O28 C22 C21 120.000 3.000
CDA N23 C24 C29 120.000 3.000
CDA N23 C24 C25 120.000 3.000
CDA C29 C24 C25 120.000 3.000
CDA C24 C29 H293 109.470 3.000
CDA C24 C29 H292 109.470 3.000
CDA C24 C29 H291 109.470 3.000
CDA H293 C29 H292 109.470 3.000
CDA H293 C29 H291 109.470 3.000
CDA H292 C29 H291 109.470 3.000
CDA C24 C25 H25 120.000 3.000
CDA C24 C25 N26 120.000 3.000
CDA H25 C25 N26 120.000 3.000
CDA C25 N26 C21 120.000 3.000
CDA N26 C21 N18 120.000 3.000
CDA N26 C21 C22 120.000 3.000
CDA N18 C21 C22 120.000 3.000
CDA C21 N18 H18 120.000 3.000
CDA C21 N18 C12 120.000 3.000
CDA H18 N18 C12 118.500 3.000
CDA N18 C12 H121 109.470 3.000
CDA N18 C12 H122 109.470 3.000
CDA N18 C12 C11 109.500 3.000
CDA H121 C12 H122 107.900 3.000
CDA H121 C12 C11 109.470 3.000
CDA H122 C12 C11 109.470 3.000
CDA C12 C11 F13 109.470 3.000
CDA C12 C11 F1 109.470 3.000
CDA C12 C11 C2 109.500 3.000
CDA F13 C11 F1 109.470 3.000
CDA F13 C11 C2 109.470 3.000
CDA F1 C11 C2 109.470 3.000
CDA C11 C2 C3 120.000 3.000
CDA C11 C2 N1 120.000 3.000
CDA C3 C2 N1 120.000 3.000
CDA C2 C3 H3 120.000 3.000
CDA C2 C3 C4 120.000 3.000
CDA H3 C3 C4 120.000 3.000
CDA C3 C4 H4 120.000 3.000
CDA C3 C4 C5 120.000 3.000
CDA H4 C4 C5 120.000 3.000
CDA C4 C5 H5 120.000 3.000
CDA C4 C5 C6 120.000 3.000
CDA H5 C5 C6 120.000 3.000
CDA C5 C6 H6 120.000 3.000
CDA C5 C6 N1 120.000 3.000
CDA H6 C6 N1 120.000 3.000
CDA C6 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
CDA CONST_1 F47 C43 C44 C45 180.000 0.000 0
CDA CONST_2 C43 C44 C45 C50 0.000 0.000 0
CDA CONST_3 C44 C45 C50 N46 0.000 0.000 0
CDA CONST_4 C45 C50 N46 C40 0.000 0.000 0
CDA CONST_5 C50 N46 C40 C39 180.000 0.000 0
CDA CONST_6 N46 C40 C43 F47 180.000 0.000 0
CDA var_1 N46 C40 C39 N37 89.952 20.000 2
CDA var_2 C40 C39 N37 C34 -179.969 20.000 3
CDA CONST_7 C39 N37 C34 C33 180.000 0.000 0
CDA var_3 N37 C34 C33 N23 179.970 20.000 3
CDA var_4 C34 C33 N23 C24 -90.487 20.000 1
CDA CONST_8 C33 N23 C22 O28 0.000 0.000 0
CDA CONST_9 C33 N23 C24 C25 180.000 0.000 0
CDA var_5 N23 C24 C29 H291 179.787 20.000 1
CDA CONST_10 N23 C24 C25 N26 0.000 0.000 0
CDA CONST_11 C24 C25 N26 C21 0.000 0.000 0
CDA CONST_12 C25 N26 C21 N18 180.000 0.000 0
CDA CONST_13 N26 C21 C22 N23 0.000 0.000 0
CDA var_6 N26 C21 N18 C12 -0.014 20.000 1
CDA var_7 C21 N18 C12 C11 -179.984 20.000 3
CDA var_8 N18 C12 C11 C2 179.957 20.000 1
CDA var_9 C12 C11 C2 C3 -179.996 20.000 1
CDA CONST_14 C11 C2 C3 C4 180.000 0.000 0
CDA CONST_15 C2 C3 C4 C5 0.000 0.000 0
CDA CONST_16 C3 C4 C5 C6 0.000 0.000 0
CDA CONST_17 C4 C5 C6 N1 0.000 0.000 0
CDA CONST_18 C5 C6 N1 C2 0.000 0.000 0
CDA 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
CDA 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
CDA plan-1 N1 0.020
CDA plan-1 C2 0.020
CDA plan-1 C6 0.020
CDA plan-1 C3 0.020
CDA plan-1 C4 0.020
CDA plan-1 C5 0.020
CDA plan-1 C11 0.020
CDA plan-1 H3 0.020
CDA plan-1 H4 0.020
CDA plan-1 H5 0.020
CDA plan-1 H6 0.020
CDA plan-2 N18 0.020
CDA plan-2 C12 0.020
CDA plan-2 C21 0.020
CDA plan-2 H18 0.020
CDA plan-3 C21 0.020
CDA plan-3 N18 0.020
CDA plan-3 C22 0.020
CDA plan-3 N26 0.020
CDA plan-3 N23 0.020
CDA plan-3 C24 0.020
CDA plan-3 C25 0.020
CDA plan-3 O28 0.020
CDA plan-3 C33 0.020
CDA plan-3 C29 0.020
CDA plan-3 H25 0.020
CDA plan-3 H18 0.020
CDA plan-4 C34 0.020
CDA plan-4 C33 0.020
CDA plan-4 N37 0.020
CDA plan-4 O38 0.020
CDA plan-4 H37 0.020
CDA plan-5 N37 0.020
CDA plan-5 C34 0.020
CDA plan-5 C39 0.020
CDA plan-5 H37 0.020
CDA plan-6 C40 0.020
CDA plan-6 C39 0.020
CDA plan-6 C43 0.020
CDA plan-6 N46 0.020
CDA plan-6 C44 0.020
CDA plan-6 C45 0.020
CDA plan-6 C50 0.020
CDA plan-6 F47 0.020
CDA plan-6 H44 0.020
CDA plan-6 H45 0.020
CDA plan-6 H50 0.020
# ------------------------------------------------------
|
