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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
APL APL 'N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHY' non-polymer 33 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APL
#
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
APL F13 F F 0.000 0.000 0.000 0.000
APL C1 C CT 0.000 -0.560 1.274 -0.150
APL F11 F F 0.000 0.115 1.964 -1.163
APL F12 F F 0.000 -0.442 1.977 1.053
APL C2 C CT 0.000 -2.038 1.141 -0.520
APL OY O OH1 0.000 -2.153 0.555 -1.818
APL HY H H 0.000 -1.742 -0.320 -1.814
APL OX O OH1 0.000 -2.646 2.433 -0.525
APL HX H H 0.000 -2.568 2.829 0.353
APL C3 C CH1 0.000 -2.743 0.250 0.505
APL H3 H H 0.000 -2.214 -0.711 0.582
APL N3 N NH1 0.000 -2.741 0.913 1.811
APL HN3 H H 0.000 -3.503 1.524 2.068
APL CN1 C C 0.000 -1.722 0.710 2.669
APL ON1 O O 0.000 -0.807 -0.023 2.360
APL CN2 C CH3 0.000 -1.720 1.391 4.012
APL HC23 H H 0.000 -1.733 2.442 3.877
APL HC22 H H 0.000 -2.577 1.096 4.561
APL HC21 H H 0.000 -0.848 1.116 4.548
APL C4 C CH2 0.000 -4.185 0.003 0.060
APL H41 H H 0.000 -4.189 -0.401 -0.954
APL H42 H H 0.000 -4.737 0.946 0.077
APL CP1 C CR6 0.000 -4.838 -0.980 0.997
APL CP6 C CR16 0.000 -4.775 -2.334 0.732
APL HP6 H H 0.000 -4.259 -2.689 -0.151
APL CP5 C CR16 0.000 -5.372 -3.236 1.594
APL HP5 H H 0.000 -5.316 -4.298 1.390
APL CP4 C CR16 0.000 -6.038 -2.781 2.716
APL HP4 H H 0.000 -6.508 -3.487 3.390
APL CP3 C CR16 0.000 -6.106 -1.427 2.978
APL HP3 H H 0.000 -6.628 -1.071 3.857
APL CP2 C CR16 0.000 -5.507 -0.525 2.119
APL HP2 H H 0.000 -5.561 0.537 2.324
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
APL F13 n/a C1 START
APL C1 F13 C2 .
APL F11 C1 . .
APL F12 C1 . .
APL C2 C1 C3 .
APL OY C2 HY .
APL HY OY . .
APL OX C2 HX .
APL HX OX . .
APL C3 C2 C4 .
APL H3 C3 . .
APL N3 C3 CN1 .
APL HN3 N3 . .
APL CN1 N3 CN2 .
APL ON1 CN1 . .
APL CN2 CN1 HC21 .
APL HC23 CN2 . .
APL HC22 CN2 . .
APL HC21 CN2 . .
APL C4 C3 CP1 .
APL H41 C4 . .
APL H42 C4 . .
APL CP1 C4 CP6 .
APL CP6 CP1 CP5 .
APL HP6 CP6 . .
APL CP5 CP6 CP4 .
APL HP5 CP5 . .
APL CP4 CP5 CP3 .
APL HP4 CP4 . .
APL CP3 CP4 CP2 .
APL HP3 CP3 . .
APL CP2 CP3 HP2 .
APL HP2 CP2 . END
APL CP1 CP2 . 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
APL CN2 CN1 single 1.500 0.020
APL HC21 CN2 single 1.059 0.020
APL HC22 CN2 single 1.059 0.020
APL HC23 CN2 single 1.059 0.020
APL ON1 CN1 double 1.220 0.020
APL CN1 N3 single 1.330 0.020
APL N3 C3 single 1.450 0.020
APL HN3 N3 single 1.010 0.020
APL C3 C2 single 1.524 0.020
APL C4 C3 single 1.524 0.020
APL H3 C3 single 1.099 0.020
APL C2 C1 single 1.524 0.020
APL OY C2 single 1.432 0.020
APL OX C2 single 1.432 0.020
APL F11 C1 single 1.320 0.020
APL F12 C1 single 1.320 0.020
APL C1 F13 single 1.320 0.020
APL CP1 C4 single 1.511 0.020
APL H41 C4 single 1.092 0.020
APL H42 C4 single 1.092 0.020
APL HY OY single 0.967 0.020
APL HX OX single 0.967 0.020
APL CP1 CP2 double 1.390 0.020
APL CP6 CP1 single 1.390 0.020
APL CP2 CP3 single 1.390 0.020
APL HP2 CP2 single 1.083 0.020
APL CP3 CP4 double 1.390 0.020
APL HP3 CP3 single 1.083 0.020
APL CP4 CP5 single 1.390 0.020
APL HP4 CP4 single 1.083 0.020
APL CP5 CP6 double 1.390 0.020
APL HP5 CP5 single 1.083 0.020
APL HP6 CP6 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
APL F13 C1 F11 109.470 3.000
APL F13 C1 F12 109.470 3.000
APL F13 C1 C2 109.470 3.000
APL F11 C1 F12 109.470 3.000
APL F11 C1 C2 109.470 3.000
APL F12 C1 C2 109.470 3.000
APL C1 C2 OY 109.470 3.000
APL C1 C2 OX 109.470 3.000
APL C1 C2 C3 111.000 3.000
APL OY C2 OX 109.470 3.000
APL OY C2 C3 109.470 3.000
APL OX C2 C3 109.470 3.000
APL C2 OY HY 109.470 3.000
APL C2 OX HX 109.470 3.000
APL C2 C3 H3 108.340 3.000
APL C2 C3 N3 110.000 3.000
APL C2 C3 C4 111.000 3.000
APL H3 C3 N3 108.550 3.000
APL H3 C3 C4 108.340 3.000
APL N3 C3 C4 110.000 3.000
APL C3 N3 HN3 118.500 3.000
APL C3 N3 CN1 121.500 3.000
APL HN3 N3 CN1 120.000 3.000
APL N3 CN1 ON1 123.000 3.000
APL N3 CN1 CN2 116.500 3.000
APL ON1 CN1 CN2 123.000 3.000
APL CN1 CN2 HC23 109.470 3.000
APL CN1 CN2 HC22 109.470 3.000
APL CN1 CN2 HC21 109.470 3.000
APL HC23 CN2 HC22 109.470 3.000
APL HC23 CN2 HC21 109.470 3.000
APL HC22 CN2 HC21 109.470 3.000
APL C3 C4 H41 109.470 3.000
APL C3 C4 H42 109.470 3.000
APL C3 C4 CP1 109.470 3.000
APL H41 C4 H42 107.900 3.000
APL H41 C4 CP1 109.470 3.000
APL H42 C4 CP1 109.470 3.000
APL C4 CP1 CP6 120.000 3.000
APL C4 CP1 CP2 120.000 3.000
APL CP6 CP1 CP2 120.000 3.000
APL CP1 CP6 HP6 120.000 3.000
APL CP1 CP6 CP5 120.000 3.000
APL HP6 CP6 CP5 120.000 3.000
APL CP6 CP5 HP5 120.000 3.000
APL CP6 CP5 CP4 120.000 3.000
APL HP5 CP5 CP4 120.000 3.000
APL CP5 CP4 HP4 120.000 3.000
APL CP5 CP4 CP3 120.000 3.000
APL HP4 CP4 CP3 120.000 3.000
APL CP4 CP3 HP3 120.000 3.000
APL CP4 CP3 CP2 120.000 3.000
APL HP3 CP3 CP2 120.000 3.000
APL CP3 CP2 HP2 120.000 3.000
APL CP3 CP2 CP1 120.000 3.000
APL HP2 CP2 CP1 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
APL var_1 F13 C1 C2 C3 53.528 20.000 1
APL var_2 C1 C2 OY HY 60.054 20.000 1
APL var_3 C1 C2 OX HX -60.012 20.000 1
APL var_4 C1 C2 C3 C4 -174.443 20.000 1
APL var_5 C2 C3 N3 CN1 -90.009 20.000 3
APL CONST_1 C3 N3 CN1 CN2 180.000 0.000 0
APL var_6 N3 CN1 CN2 HC21 -179.994 20.000 1
APL var_7 C2 C3 C4 CP1 174.564 20.000 3
APL var_8 C3 C4 CP1 CP6 -90.285 20.000 2
APL CONST_2 C4 CP1 CP2 CP3 180.000 0.000 0
APL CONST_3 C4 CP1 CP6 CP5 180.000 0.000 0
APL CONST_4 CP1 CP6 CP5 CP4 0.000 0.000 0
APL CONST_5 CP6 CP5 CP4 CP3 0.000 0.000 0
APL CONST_6 CP5 CP4 CP3 CP2 0.000 0.000 0
APL CONST_7 CP4 CP3 CP2 CP1 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
APL chir_01 C3 N3 C2 C4 positiv
APL chir_02 C2 C3 C1 OY negativ
APL chir_03 C1 C2 F11 F12 negativ
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
APL plan-1 CN1 0.020
APL plan-1 CN2 0.020
APL plan-1 ON1 0.020
APL plan-1 N3 0.020
APL plan-1 HN3 0.020
APL plan-2 N3 0.020
APL plan-2 CN1 0.020
APL plan-2 C3 0.020
APL plan-2 HN3 0.020
APL plan-3 CP1 0.020
APL plan-3 C4 0.020
APL plan-3 CP2 0.020
APL plan-3 CP6 0.020
APL plan-3 CP3 0.020
APL plan-3 CP4 0.020
APL plan-3 CP5 0.020
APL plan-3 HP2 0.020
APL plan-3 HP3 0.020
APL plan-3 HP4 0.020
APL plan-3 HP5 0.020
APL plan-3 HP6 0.020
# ------------------------------------------------------
|
