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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
LPF LPF '"1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEU' non-polymer 49 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LPF
#
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
LPF OL1 O O 0.000 0.000 0.000 0.000
LPF CL1 C C 0.000 -0.279 -0.261 1.150
LPF CL2 C CH3 0.000 0.615 -1.169 1.956
LPF HL23 H H 0.000 0.978 -0.649 2.804
LPF HL22 H H 0.000 0.065 -2.018 2.272
LPF HL21 H H 0.000 1.432 -1.482 1.359
LPF NL1 N NH1 0.000 -1.388 0.261 1.709
LPF HL1 H H 0.000 -1.621 0.044 2.668
LPF CN2 C CH1 0.000 -2.257 1.143 0.927
LPF HN2 H H 0.000 -3.104 1.466 1.547
LPF CA1 C CH2 0.000 -1.462 2.367 0.472
LPF HA11 H H 0.000 -2.110 3.024 -0.112
LPF HA12 H H 0.000 -0.621 2.045 -0.145
LPF CA2 C CH1 0.000 -0.940 3.121 1.696
LPF HA2 H H 0.000 -0.288 2.459 2.283
LPF CA4 C CH3 0.000 -2.119 3.572 2.559
LPF HA43 H H 0.000 -2.671 2.725 2.876
LPF HA42 H H 0.000 -1.758 4.094 3.408
LPF HA41 H H 0.000 -2.748 4.211 1.994
LPF CA3 C CH3 0.000 -0.144 4.347 1.241
LPF HA33 H H 0.000 0.674 4.036 0.643
LPF HA32 H H 0.000 -0.770 4.986 0.674
LPF HA31 H H 0.000 0.218 4.869 2.088
LPF CN1 C C 0.000 -2.772 0.402 -0.280
LPF ON1 O O 0.000 -2.101 -0.475 -0.784
LPF N3 N NH1 0.000 -3.976 0.710 -0.798
LPF HN3 H H 0.000 -4.534 1.440 -0.378
LPF C3 C CH1 0.000 -4.476 -0.011 -1.970
LPF H3 H H 0.000 -4.075 -1.034 -1.970
LPF C2 C C 0.000 -4.036 0.701 -3.223
LPF O2 O O 0.000 -3.874 1.897 -3.213
LPF C1 C CT 0.000 -3.796 -0.080 -4.489
LPF F13 F F 0.000 -4.977 -0.730 -4.866
LPF F12 F F 0.000 -2.793 -1.030 -4.268
LPF F11 F F 0.000 -3.398 0.791 -5.508
LPF C4 C CH2 0.000 -6.005 -0.062 -1.924
LPF H41 H H 0.000 -6.377 -0.599 -2.799
LPF H42 H H 0.000 -6.403 0.955 -1.925
LPF CP1 C CR6 0.000 -6.445 -0.775 -0.671
LPF CP6 C CR16 0.000 -6.635 -2.142 -0.684
LPF HP6 H H 0.000 -6.471 -2.703 -1.596
LPF CP5 C CR16 0.000 -7.035 -2.796 0.467
LPF HP5 H H 0.000 -7.177 -3.869 0.458
LPF CP4 C CR16 0.000 -7.254 -2.079 1.629
LPF HP4 H H 0.000 -7.571 -2.591 2.529
LPF CP3 C CR16 0.000 -7.068 -0.711 1.640
LPF HP3 H H 0.000 -7.239 -0.149 2.550
LPF CP2 C CR16 0.000 -6.664 -0.057 0.490
LPF HP2 H H 0.000 -6.520 1.016 0.499
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
LPF OL1 n/a CL1 START
LPF CL1 OL1 NL1 .
LPF CL2 CL1 HL21 .
LPF HL23 CL2 . .
LPF HL22 CL2 . .
LPF HL21 CL2 . .
LPF NL1 CL1 CN2 .
LPF HL1 NL1 . .
LPF CN2 NL1 CN1 .
LPF HN2 CN2 . .
LPF CA1 CN2 CA2 .
LPF HA11 CA1 . .
LPF HA12 CA1 . .
LPF CA2 CA1 CA3 .
LPF HA2 CA2 . .
LPF CA4 CA2 HA41 .
LPF HA43 CA4 . .
LPF HA42 CA4 . .
LPF HA41 CA4 . .
LPF CA3 CA2 HA31 .
LPF HA33 CA3 . .
LPF HA32 CA3 . .
LPF HA31 CA3 . .
LPF CN1 CN2 N3 .
LPF ON1 CN1 . .
LPF N3 CN1 C3 .
LPF HN3 N3 . .
LPF C3 N3 C4 .
LPF H3 C3 . .
LPF C2 C3 C1 .
LPF O2 C2 . .
LPF C1 C2 F11 .
LPF F13 C1 . .
LPF F12 C1 . .
LPF F11 C1 . .
LPF C4 C3 CP1 .
LPF H41 C4 . .
LPF H42 C4 . .
LPF CP1 C4 CP6 .
LPF CP6 CP1 CP5 .
LPF HP6 CP6 . .
LPF CP5 CP6 CP4 .
LPF HP5 CP5 . .
LPF CP4 CP5 CP3 .
LPF HP4 CP4 . .
LPF CP3 CP4 CP2 .
LPF HP3 CP3 . .
LPF CP2 CP3 HP2 .
LPF HP2 CP2 . END
LPF 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
LPF F11 C1 single 1.320 0.020
LPF F12 C1 single 1.320 0.020
LPF F13 C1 single 1.320 0.020
LPF C1 C2 single 1.507 0.020
LPF O2 C2 double 1.220 0.020
LPF C2 C3 single 1.500 0.020
LPF C4 C3 single 1.524 0.020
LPF C3 N3 single 1.450 0.020
LPF H3 C3 single 1.099 0.020
LPF CP1 C4 single 1.511 0.020
LPF H41 C4 single 1.092 0.020
LPF H42 C4 single 1.092 0.020
LPF CP1 CP2 double 1.390 0.020
LPF CP6 CP1 single 1.390 0.020
LPF CP2 CP3 single 1.390 0.020
LPF HP2 CP2 single 1.083 0.020
LPF CP3 CP4 double 1.390 0.020
LPF HP3 CP3 single 1.083 0.020
LPF CP4 CP5 single 1.390 0.020
LPF HP4 CP4 single 1.083 0.020
LPF CP5 CP6 double 1.390 0.020
LPF HP5 CP5 single 1.083 0.020
LPF HP6 CP6 single 1.083 0.020
LPF N3 CN1 single 1.330 0.020
LPF HN3 N3 single 1.010 0.020
LPF ON1 CN1 double 1.220 0.020
LPF CN1 CN2 single 1.500 0.020
LPF CN2 NL1 single 1.450 0.020
LPF CA1 CN2 single 1.524 0.020
LPF HN2 CN2 single 1.099 0.020
LPF NL1 CL1 single 1.330 0.020
LPF HL1 NL1 single 1.010 0.020
LPF CL1 OL1 double 1.220 0.020
LPF CL2 CL1 single 1.500 0.020
LPF HL21 CL2 single 1.059 0.020
LPF HL22 CL2 single 1.059 0.020
LPF HL23 CL2 single 1.059 0.020
LPF CA2 CA1 single 1.524 0.020
LPF HA11 CA1 single 1.092 0.020
LPF HA12 CA1 single 1.092 0.020
LPF CA3 CA2 single 1.524 0.020
LPF CA4 CA2 single 1.524 0.020
LPF HA2 CA2 single 1.099 0.020
LPF HA31 CA3 single 1.059 0.020
LPF HA32 CA3 single 1.059 0.020
LPF HA33 CA3 single 1.059 0.020
LPF HA41 CA4 single 1.059 0.020
LPF HA42 CA4 single 1.059 0.020
LPF HA43 CA4 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
LPF OL1 CL1 CL2 123.000 3.000
LPF OL1 CL1 NL1 123.000 3.000
LPF CL2 CL1 NL1 116.500 3.000
LPF CL1 CL2 HL23 109.470 3.000
LPF CL1 CL2 HL22 109.470 3.000
LPF CL1 CL2 HL21 109.470 3.000
LPF HL23 CL2 HL22 109.470 3.000
LPF HL23 CL2 HL21 109.470 3.000
LPF HL22 CL2 HL21 109.470 3.000
LPF CL1 NL1 HL1 120.000 3.000
LPF CL1 NL1 CN2 121.500 3.000
LPF HL1 NL1 CN2 118.500 3.000
LPF NL1 CN2 HN2 108.550 3.000
LPF NL1 CN2 CA1 110.000 3.000
LPF NL1 CN2 CN1 111.600 3.000
LPF HN2 CN2 CA1 108.340 3.000
LPF HN2 CN2 CN1 108.810 3.000
LPF CA1 CN2 CN1 109.470 3.000
LPF CN2 CA1 HA11 109.470 3.000
LPF CN2 CA1 HA12 109.470 3.000
LPF CN2 CA1 CA2 111.000 3.000
LPF HA11 CA1 HA12 107.900 3.000
LPF HA11 CA1 CA2 109.470 3.000
LPF HA12 CA1 CA2 109.470 3.000
LPF CA1 CA2 HA2 108.340 3.000
LPF CA1 CA2 CA4 111.000 3.000
LPF CA1 CA2 CA3 111.000 3.000
LPF HA2 CA2 CA4 108.340 3.000
LPF HA2 CA2 CA3 108.340 3.000
LPF CA4 CA2 CA3 111.000 3.000
LPF CA2 CA4 HA43 109.470 3.000
LPF CA2 CA4 HA42 109.470 3.000
LPF CA2 CA4 HA41 109.470 3.000
LPF HA43 CA4 HA42 109.470 3.000
LPF HA43 CA4 HA41 109.470 3.000
LPF HA42 CA4 HA41 109.470 3.000
LPF CA2 CA3 HA33 109.470 3.000
LPF CA2 CA3 HA32 109.470 3.000
LPF CA2 CA3 HA31 109.470 3.000
LPF HA33 CA3 HA32 109.470 3.000
LPF HA33 CA3 HA31 109.470 3.000
LPF HA32 CA3 HA31 109.470 3.000
LPF CN2 CN1 ON1 120.500 3.000
LPF CN2 CN1 N3 116.500 3.000
LPF ON1 CN1 N3 123.000 3.000
LPF CN1 N3 HN3 120.000 3.000
LPF CN1 N3 C3 121.500 3.000
LPF HN3 N3 C3 118.500 3.000
LPF N3 C3 H3 108.550 3.000
LPF N3 C3 C2 111.600 3.000
LPF N3 C3 C4 110.000 3.000
LPF H3 C3 C2 108.810 3.000
LPF H3 C3 C4 108.340 3.000
LPF C2 C3 C4 109.470 3.000
LPF C3 C2 O2 120.500 3.000
LPF C3 C2 C1 120.000 3.000
LPF O2 C2 C1 120.500 3.000
LPF C2 C1 F13 109.470 3.000
LPF C2 C1 F12 109.470 3.000
LPF C2 C1 F11 109.470 3.000
LPF F13 C1 F12 109.470 3.000
LPF F13 C1 F11 109.470 3.000
LPF F12 C1 F11 109.470 3.000
LPF C3 C4 H41 109.470 3.000
LPF C3 C4 H42 109.470 3.000
LPF C3 C4 CP1 109.470 3.000
LPF H41 C4 H42 107.900 3.000
LPF H41 C4 CP1 109.470 3.000
LPF H42 C4 CP1 109.470 3.000
LPF C4 CP1 CP6 120.000 3.000
LPF C4 CP1 CP2 120.000 3.000
LPF CP6 CP1 CP2 120.000 3.000
LPF CP1 CP6 HP6 120.000 3.000
LPF CP1 CP6 CP5 120.000 3.000
LPF HP6 CP6 CP5 120.000 3.000
LPF CP6 CP5 HP5 120.000 3.000
LPF CP6 CP5 CP4 120.000 3.000
LPF HP5 CP5 CP4 120.000 3.000
LPF CP5 CP4 HP4 120.000 3.000
LPF CP5 CP4 CP3 120.000 3.000
LPF HP4 CP4 CP3 120.000 3.000
LPF CP4 CP3 HP3 120.000 3.000
LPF CP4 CP3 CP2 120.000 3.000
LPF HP3 CP3 CP2 120.000 3.000
LPF CP3 CP2 HP2 120.000 3.000
LPF CP3 CP2 CP1 120.000 3.000
LPF 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
LPF var_1 OL1 CL1 CL2 HL21 -0.033 20.000 1
LPF CONST_1 OL1 CL1 NL1 CN2 0.000 0.000 0
LPF var_2 CL1 NL1 CN2 CN1 59.962 20.000 3
LPF var_3 NL1 CN2 CA1 CA2 -59.984 20.000 3
LPF var_4 CN2 CA1 CA2 CA3 179.973 20.000 3
LPF var_5 CA1 CA2 CA4 HA41 -60.032 20.000 3
LPF var_6 CA1 CA2 CA3 HA31 179.995 20.000 3
LPF var_7 NL1 CN2 CN1 N3 149.997 20.000 3
LPF CONST_2 CN2 CN1 N3 C3 180.000 0.000 0
LPF var_8 CN1 N3 C3 C4 150.033 20.000 3
LPF var_9 N3 C3 C2 C1 149.994 20.000 3
LPF var_10 C3 C2 C1 F11 -179.966 20.000 1
LPF var_11 N3 C3 C4 CP1 -60.054 20.000 3
LPF var_12 C3 C4 CP1 CP6 -90.284 20.000 2
LPF CONST_3 C4 CP1 CP2 CP3 180.000 0.000 0
LPF CONST_4 C4 CP1 CP6 CP5 180.000 0.000 0
LPF CONST_5 CP1 CP6 CP5 CP4 0.000 0.000 0
LPF CONST_6 CP6 CP5 CP4 CP3 0.000 0.000 0
LPF CONST_7 CP5 CP4 CP3 CP2 0.000 0.000 0
LPF CONST_8 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
LPF chir_01 C1 F11 F12 F13 positiv
LPF chir_02 C3 C2 C4 N3 positiv
LPF chir_03 CN2 CN1 NL1 CA1 negativ
LPF chir_04 CA2 CA1 CA3 CA4 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
LPF plan-1 C2 0.020
LPF plan-1 C1 0.020
LPF plan-1 O2 0.020
LPF plan-1 C3 0.020
LPF plan-2 CP1 0.020
LPF plan-2 C4 0.020
LPF plan-2 CP2 0.020
LPF plan-2 CP6 0.020
LPF plan-2 CP3 0.020
LPF plan-2 CP4 0.020
LPF plan-2 CP5 0.020
LPF plan-2 HP2 0.020
LPF plan-2 HP3 0.020
LPF plan-2 HP4 0.020
LPF plan-2 HP5 0.020
LPF plan-2 HP6 0.020
LPF plan-3 N3 0.020
LPF plan-3 C3 0.020
LPF plan-3 CN1 0.020
LPF plan-3 HN3 0.020
LPF plan-4 CN1 0.020
LPF plan-4 N3 0.020
LPF plan-4 ON1 0.020
LPF plan-4 CN2 0.020
LPF plan-4 HN3 0.020
LPF plan-5 NL1 0.020
LPF plan-5 CN2 0.020
LPF plan-5 CL1 0.020
LPF plan-5 HL1 0.020
LPF plan-6 CL1 0.020
LPF plan-6 NL1 0.020
LPF plan-6 OL1 0.020
LPF plan-6 CL2 0.020
LPF plan-6 HL1 0.020
# ------------------------------------------------------
|
