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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
2XY 2XY 'N-[2-nitro-4-(trifluoromethyl)phenyl' non-polymer 32 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2XY
#
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
2XY F1 F F 0.000 0.000 0.000 0.000
2XY C9 C CT 0.000 0.635 0.266 1.141
2XY F2 F F 0.000 -0.248 0.028 2.152
2XY F3 F F 0.000 1.730 -0.530 1.240
2XY C8 C CR6 0.000 1.047 1.727 1.163
2XY C7 C CR16 0.000 1.398 2.355 0.050
2XY H7 H H 0.000 1.410 1.830 -0.897
2XY C6 C CR16 0.000 1.781 3.817 0.124
2XY H6 H H 0.000 2.059 4.367 -0.767
2XY C10 C CR16 0.000 1.009 2.424 2.519
2XY H10 H H 0.000 0.697 1.890 3.408
2XY C11 C CR6 0.000 1.363 3.683 2.584
2XY N3 N N 1.000 1.398 4.418 3.855
2XY O3 O O 0.000 1.568 5.580 3.812
2XY O2 O O -1.000 1.029 3.963 4.893
2XY C5 C CR6 0.000 1.767 4.409 1.318
2XY N2 N NH1 0.000 2.216 5.767 1.468
2XY HN2 H H 0.000 2.187 6.234 2.363
2XY N1 N NT 0.000 2.698 6.421 0.314
2XY C4 C CH2 0.000 2.081 7.714 0.155
2XY H4A H H 0.000 2.303 8.334 1.026
2XY H4 H H 0.000 1.000 7.594 0.061
2XY C1 C CH2 0.000 4.129 6.418 0.280
2XY H1 H H 0.000 4.507 5.396 0.340
2XY H1A H H 0.000 4.528 7.002 1.112
2XY C2 C CH2 0.000 4.566 7.048 -1.042
2XY H2 H H 0.000 4.212 6.426 -1.867
2XY H2A H H 0.000 5.656 7.100 -1.069
2XY O1 O O2 0.000 4.028 8.348 -1.166
2XY C3 C CH2 0.000 2.630 8.381 -1.098
2XY H3A H H 0.000 2.244 7.870 -1.983
2XY H3 H H 0.000 2.322 9.428 -1.120
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
2XY F1 n/a C9 START
2XY C9 F1 C8 .
2XY F2 C9 . .
2XY F3 C9 . .
2XY C8 C9 C10 .
2XY C7 C8 C6 .
2XY H7 C7 . .
2XY C6 C7 H6 .
2XY H6 C6 . .
2XY C10 C8 C11 .
2XY H10 C10 . .
2XY C11 C10 C5 .
2XY N3 C11 O2 .
2XY O3 N3 . .
2XY O2 N3 . .
2XY C5 C11 N2 .
2XY N2 C5 N1 .
2XY HN2 N2 . .
2XY N1 N2 C1 .
2XY C4 N1 H4 .
2XY H4A C4 . .
2XY H4 C4 . .
2XY C1 N1 C2 .
2XY H1 C1 . .
2XY H1A C1 . .
2XY C2 C1 O1 .
2XY H2 C2 . .
2XY H2A C2 . .
2XY O1 C2 C3 .
2XY C3 O1 H3 .
2XY H3A C3 . .
2XY H3 C3 . END
2XY C4 C3 . ADD
2XY C5 C6 . 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
2XY C4 C3 single 1.524 0.020
2XY C4 N1 single 1.469 0.020
2XY H4 C4 single 1.092 0.020
2XY H4A C4 single 1.092 0.020
2XY C2 C1 single 1.524 0.020
2XY C1 N1 single 1.469 0.020
2XY H1 C1 single 1.092 0.020
2XY H1A C1 single 1.092 0.020
2XY O1 C2 single 1.426 0.020
2XY H2 C2 single 1.092 0.020
2XY H2A C2 single 1.092 0.020
2XY O2 N3 single 1.400 0.020
2XY C3 O1 single 1.426 0.020
2XY H3 C3 single 1.092 0.020
2XY H3A C3 single 1.092 0.020
2XY O3 N3 double 1.220 0.020
2XY N2 C5 single 1.350 0.020
2XY C5 C6 double 1.390 0.020
2XY C5 C11 single 1.487 0.020
2XY N1 N2 single 1.410 0.020
2XY HN2 N2 single 1.010 0.020
2XY C6 C7 single 1.390 0.020
2XY H6 C6 single 1.083 0.020
2XY C7 C8 double 1.390 0.020
2XY H7 C7 single 1.083 0.020
2XY C8 C9 single 1.500 0.020
2XY C10 C8 single 1.390 0.020
2XY F2 C9 single 1.320 0.020
2XY F3 C9 single 1.320 0.020
2XY C9 F1 single 1.320 0.020
2XY C11 C10 double 1.390 0.020
2XY H10 C10 single 1.083 0.020
2XY N3 C11 single 1.400 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
2XY F1 C9 F2 109.470 3.000
2XY F1 C9 F3 109.470 3.000
2XY F1 C9 C8 109.470 3.000
2XY F2 C9 F3 109.470 3.000
2XY F2 C9 C8 109.470 3.000
2XY F3 C9 C8 109.470 3.000
2XY C9 C8 C7 120.000 3.000
2XY C9 C8 C10 120.000 3.000
2XY C7 C8 C10 120.000 3.000
2XY C8 C7 H7 120.000 3.000
2XY C8 C7 C6 120.000 3.000
2XY H7 C7 C6 120.000 3.000
2XY C7 C6 H6 120.000 3.000
2XY C7 C6 C5 120.000 3.000
2XY H6 C6 C5 120.000 3.000
2XY C8 C10 H10 120.000 3.000
2XY C8 C10 C11 120.000 3.000
2XY H10 C10 C11 120.000 3.000
2XY C10 C11 N3 120.000 3.000
2XY C10 C11 C5 120.000 3.000
2XY N3 C11 C5 120.000 3.000
2XY C11 N3 O3 120.000 3.000
2XY C11 N3 O2 120.000 3.000
2XY O3 N3 O2 120.000 3.000
2XY C11 C5 N2 120.000 3.000
2XY C11 C5 C6 120.000 3.000
2XY N2 C5 C6 120.000 3.000
2XY C5 N2 HN2 120.000 3.000
2XY C5 N2 N1 120.000 3.000
2XY HN2 N2 N1 120.000 3.000
2XY N2 N1 C4 109.500 3.000
2XY N2 N1 C1 109.500 3.000
2XY C4 N1 C1 109.470 3.000
2XY N1 C4 H4A 109.470 3.000
2XY N1 C4 H4 109.470 3.000
2XY N1 C4 C3 109.470 3.000
2XY H4A C4 H4 107.900 3.000
2XY H4A C4 C3 109.470 3.000
2XY H4 C4 C3 109.470 3.000
2XY N1 C1 H1 109.470 3.000
2XY N1 C1 H1A 109.470 3.000
2XY N1 C1 C2 109.470 3.000
2XY H1 C1 H1A 107.900 3.000
2XY H1 C1 C2 109.470 3.000
2XY H1A C1 C2 109.470 3.000
2XY C1 C2 H2 109.470 3.000
2XY C1 C2 H2A 109.470 3.000
2XY C1 C2 O1 109.470 3.000
2XY H2 C2 H2A 107.900 3.000
2XY H2 C2 O1 109.470 3.000
2XY H2A C2 O1 109.470 3.000
2XY C2 O1 C3 111.800 3.000
2XY O1 C3 H3A 109.470 3.000
2XY O1 C3 H3 109.470 3.000
2XY O1 C3 C4 109.470 3.000
2XY H3A C3 H3 107.900 3.000
2XY H3A C3 C4 109.470 3.000
2XY H3 C3 C4 109.470 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
2XY var_1 F1 C9 C8 C10 145.051 20.000 1
2XY CONST_1 C9 C8 C7 C6 180.000 0.000 0
2XY CONST_2 C8 C7 C6 C5 0.000 0.000 0
2XY CONST_3 C9 C8 C10 C11 180.000 0.000 0
2XY CONST_4 C8 C10 C11 C5 0.000 0.000 0
2XY var_2 C10 C11 N3 O2 -5.139 20.000 1
2XY CONST_5 C10 C11 C5 N2 180.000 0.000 0
2XY CONST_6 C11 C5 C6 C7 0.000 0.000 0
2XY var_3 C11 C5 N2 N1 175.015 20.000 1
2XY var_4 C5 N2 N1 C1 -99.893 20.000 1
2XY var_5 N2 N1 C4 C3 180.000 20.000 1
2XY var_6 N1 C4 C3 O1 -60.000 20.000 3
2XY var_7 N2 N1 C1 C2 180.000 20.000 1
2XY var_8 N1 C1 C2 O1 60.000 20.000 3
2XY var_9 C1 C2 O1 C3 -60.000 20.000 1
2XY var_10 C2 O1 C3 C4 60.000 20.000 1
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
2XY chir_01 N1 C4 C1 N2 negativ
2XY chir_02 C9 C8 F2 F3 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
2XY plan-1 C5 0.020
2XY plan-1 N2 0.020
2XY plan-1 C6 0.020
2XY plan-1 C11 0.020
2XY plan-1 C7 0.020
2XY plan-1 C8 0.020
2XY plan-1 C10 0.020
2XY plan-1 H6 0.020
2XY plan-1 H7 0.020
2XY plan-1 C9 0.020
2XY plan-1 H10 0.020
2XY plan-1 N3 0.020
2XY plan-1 HN2 0.020
2XY plan-2 N2 0.020
2XY plan-2 C5 0.020
2XY plan-2 N1 0.020
2XY plan-2 HN2 0.020
2XY plan-3 N3 0.020
2XY plan-3 O2 0.020
2XY plan-3 O3 0.020
2XY plan-3 C11 0.020
# ------------------------------------------------------
|
