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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
LPQ LPQ '(3R,4S)-N-{2-chloro-5-[(cyclopropyla' non-polymer 83 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LPQ
#
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
LPQ CL37 CL CL 0.000 0.000 0.000 0.000
LPQ C36 C CR6 0.000 -1.479 0.908 -0.058
LPQ C35 C CR16 0.000 -1.950 1.387 -1.267
LPQ H35 H H 0.000 -1.399 1.191 -2.179
LPQ C34 C CR16 0.000 -3.124 2.115 -1.313
LPQ H34 H H 0.000 -3.490 2.494 -2.259
LPQ C33 C CR6 0.000 -3.832 2.358 -0.151
LPQ C38 C CH2 0.000 -5.112 3.150 -0.200
LPQ H38 H H 0.000 -5.777 2.816 0.598
LPQ H38A H H 0.000 -5.598 2.996 -1.166
LPQ N39 N NH1 0.000 -4.811 4.578 -0.024
LPQ HN39 H H 0.000 -3.884 4.955 0.110
LPQ C42 C CH1 0.000 -6.039 5.384 -0.067
LPQ H42 H H 0.000 -6.958 4.865 -0.375
LPQ C44 C CH2 0.000 -6.194 6.492 0.977
LPQ H44 H H 0.000 -5.391 6.874 1.611
LPQ H44A H H 0.000 -7.142 6.939 1.283
LPQ C43 C CH2 0.000 -5.907 6.850 -0.483
LPQ H43A H H 0.000 -4.914 7.022 -0.904
LPQ H43 H H 0.000 -6.665 7.087 -1.232
LPQ C32 C CR16 0.000 -3.365 1.873 1.057
LPQ H32 H H 0.000 -3.921 2.062 1.968
LPQ C31 C CR6 0.000 -2.191 1.146 1.104
LPQ C29 C CH2 0.000 -1.684 0.617 2.421
LPQ H29 H H 0.000 -2.168 1.155 3.239
LPQ H29A H H 0.000 -0.603 0.764 2.479
LPQ N17 N N 0.000 -1.990 -0.812 2.525
LPQ C30 C CH1 0.000 -0.912 -1.800 2.445
LPQ H30 H H 0.000 -1.160 -2.762 1.976
LPQ C41 C CH2 0.000 0.510 -1.278 2.229
LPQ H41 H H 0.000 0.820 -0.237 2.339
LPQ H41A H H 0.000 1.340 -1.865 1.829
LPQ C40 C CH2 0.000 0.099 -1.837 3.593
LPQ H40A H H 0.000 -0.275 -1.241 4.429
LPQ H40 H H 0.000 0.244 -2.869 3.919
LPQ C15 C C 0.000 -3.265 -1.216 2.694
LPQ O16 O O 0.000 -4.149 -0.397 2.826
LPQ C5 C CH1 0.000 -3.591 -2.687 2.719
LPQ H5 H H 0.000 -3.293 -3.145 1.765
LPQ C4 C CH2 0.000 -2.835 -3.359 3.867
LPQ H4 H H 0.000 -3.120 -2.892 4.812
LPQ H4A H H 0.000 -1.760 -3.239 3.713
LPQ N3 N NH1 0.000 -3.169 -4.789 3.905
LPQ HN3 H H 0.000 -2.500 -5.534 3.778
LPQ C2 C CH2 0.000 -4.602 -4.993 4.151
LPQ H2A H H 0.000 -4.879 -4.520 5.096
LPQ H2 H H 0.000 -4.812 -6.063 4.206
LPQ C6 C CH1 0.000 -5.096 -2.874 2.927
LPQ H6 H H 0.000 -5.402 -2.382 3.861
LPQ C1 C CH2 0.000 -5.410 -4.370 3.011
LPQ H1A H H 0.000 -5.143 -4.853 2.068
LPQ H1 H H 0.000 -6.476 -4.510 3.200
LPQ C7 C CR6 0.000 -5.844 -2.267 1.768
LPQ C12 C CR16 0.000 -6.763 -1.250 1.982
LPQ H12 H H 0.000 -6.960 -0.882 2.982
LPQ C11 C CR16 0.000 -7.424 -0.716 0.889
LPQ H11 H H 0.000 -8.141 0.086 1.019
LPQ C10 C CR6 0.000 -7.155 -1.222 -0.376
LPQ N9 N NRD6 0.000 -6.276 -2.197 -0.539
LPQ C8 C CR16 0.000 -5.626 -2.721 0.482
LPQ H8 H H 0.000 -4.913 -3.518 0.310
LPQ O13 O O2 0.000 -7.800 -0.712 -1.455
LPQ C14 C CH2 0.000 -7.479 -1.275 -2.729
LPQ H14 H H 0.000 -7.712 -2.341 -2.725
LPQ H14A H H 0.000 -6.414 -1.137 -2.930
LPQ C18 C CH2 0.000 -8.299 -0.576 -3.816
LPQ H18 H H 0.000 -9.361 -0.639 -3.567
LPQ H18A H H 0.000 -8.123 -1.065 -4.776
LPQ O19 O O2 0.000 -7.909 0.796 -3.900
LPQ C20 C CR6 0.000 -8.546 1.564 -4.823
LPQ C25 C CR6 0.000 -8.034 1.673 -6.108
LPQ CL27 CL CL 0.000 -6.578 0.831 -6.538
LPQ C24 C CR16 0.000 -8.688 2.450 -7.047
LPQ H24 H H 0.000 -8.294 2.528 -8.053
LPQ C23 C CR6 0.000 -9.843 3.126 -6.704
LPQ C28 C CH3 0.000 -10.549 3.977 -7.728
LPQ H28B H H 0.000 -10.386 3.575 -8.694
LPQ H28A H H 0.000 -11.588 3.989 -7.521
LPQ H28 H H 0.000 -10.170 4.965 -7.688
LPQ C22 C CR16 0.000 -10.353 3.022 -5.423
LPQ H22 H H 0.000 -11.259 3.552 -5.157
LPQ C21 C CR6 0.000 -9.707 2.243 -4.482
LPQ CL26 CL CL 0.000 -10.349 2.114 -2.873
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
LPQ CL37 n/a C36 START
LPQ C36 CL37 C31 .
LPQ C35 C36 C34 .
LPQ H35 C35 . .
LPQ C34 C35 C33 .
LPQ H34 C34 . .
LPQ C33 C34 C32 .
LPQ C38 C33 N39 .
LPQ H38 C38 . .
LPQ H38A C38 . .
LPQ N39 C38 C42 .
LPQ HN39 N39 . .
LPQ C42 N39 C44 .
LPQ H42 C42 . .
LPQ C44 C42 C43 .
LPQ H44 C44 . .
LPQ H44A C44 . .
LPQ C43 C44 H43 .
LPQ H43A C43 . .
LPQ H43 C43 . .
LPQ C32 C33 H32 .
LPQ H32 C32 . .
LPQ C31 C36 C29 .
LPQ C29 C31 N17 .
LPQ H29 C29 . .
LPQ H29A C29 . .
LPQ N17 C29 C15 .
LPQ C30 N17 C41 .
LPQ H30 C30 . .
LPQ C41 C30 C40 .
LPQ H41 C41 . .
LPQ H41A C41 . .
LPQ C40 C41 H40 .
LPQ H40A C40 . .
LPQ H40 C40 . .
LPQ C15 N17 C5 .
LPQ O16 C15 . .
LPQ C5 C15 C6 .
LPQ H5 C5 . .
LPQ C4 C5 N3 .
LPQ H4 C4 . .
LPQ H4A C4 . .
LPQ N3 C4 C2 .
LPQ HN3 N3 . .
LPQ C2 N3 H2 .
LPQ H2A C2 . .
LPQ H2 C2 . .
LPQ C6 C5 C7 .
LPQ H6 C6 . .
LPQ C1 C6 H1 .
LPQ H1A C1 . .
LPQ H1 C1 . .
LPQ C7 C6 C12 .
LPQ C12 C7 C11 .
LPQ H12 C12 . .
LPQ C11 C12 C10 .
LPQ H11 C11 . .
LPQ C10 C11 O13 .
LPQ N9 C10 C8 .
LPQ C8 N9 H8 .
LPQ H8 C8 . .
LPQ O13 C10 C14 .
LPQ C14 O13 C18 .
LPQ H14 C14 . .
LPQ H14A C14 . .
LPQ C18 C14 O19 .
LPQ H18 C18 . .
LPQ H18A C18 . .
LPQ O19 C18 C20 .
LPQ C20 O19 C25 .
LPQ C25 C20 C24 .
LPQ CL27 C25 . .
LPQ C24 C25 C23 .
LPQ H24 C24 . .
LPQ C23 C24 C22 .
LPQ C28 C23 H28 .
LPQ H28B C28 . .
LPQ H28A C28 . .
LPQ H28 C28 . .
LPQ C22 C23 C21 .
LPQ H22 C22 . .
LPQ C21 C22 CL26 .
LPQ CL26 C21 . END
LPQ C1 C2 . ADD
LPQ C7 C8 . ADD
LPQ C20 C21 . ADD
LPQ C30 C40 . ADD
LPQ C31 C32 . ADD
LPQ C42 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
LPQ C1 C2 single 1.524 0.020
LPQ C1 C6 single 1.524 0.020
LPQ C2 N3 single 1.450 0.020
LPQ N3 C4 single 1.450 0.020
LPQ C4 C5 single 1.524 0.020
LPQ C6 C5 single 1.524 0.020
LPQ C5 C15 single 1.500 0.020
LPQ C7 C6 single 1.480 0.020
LPQ C7 C8 double 1.390 0.020
LPQ C12 C7 single 1.390 0.020
LPQ C8 N9 single 1.337 0.020
LPQ N9 C10 double 1.350 0.020
LPQ C10 C11 single 1.390 0.020
LPQ O13 C10 single 1.370 0.020
LPQ C11 C12 double 1.390 0.020
LPQ C14 O13 single 1.426 0.020
LPQ C18 C14 single 1.524 0.020
LPQ O16 C15 double 1.220 0.020
LPQ C15 N17 single 1.330 0.020
LPQ N17 C29 single 1.455 0.020
LPQ C30 N17 single 1.455 0.020
LPQ O19 C18 single 1.426 0.020
LPQ C20 O19 single 1.370 0.020
LPQ C20 C21 double 1.487 0.020
LPQ C25 C20 single 1.487 0.020
LPQ C21 C22 single 1.390 0.020
LPQ CL26 C21 single 1.795 0.020
LPQ C22 C23 double 1.390 0.020
LPQ C23 C24 single 1.390 0.020
LPQ C28 C23 single 1.506 0.020
LPQ C24 C25 double 1.390 0.020
LPQ CL27 C25 single 1.795 0.020
LPQ C29 C31 single 1.511 0.020
LPQ C30 C40 single 1.524 0.020
LPQ C41 C30 single 1.524 0.020
LPQ C31 C32 double 1.390 0.020
LPQ C31 C36 single 1.487 0.020
LPQ C32 C33 single 1.390 0.020
LPQ C33 C34 double 1.390 0.020
LPQ C38 C33 single 1.511 0.020
LPQ C34 C35 single 1.390 0.020
LPQ C35 C36 double 1.390 0.020
LPQ C36 CL37 single 1.795 0.020
LPQ N39 C38 single 1.450 0.020
LPQ C42 N39 single 1.450 0.020
LPQ C40 C41 single 1.524 0.020
LPQ C42 C43 single 1.524 0.020
LPQ C44 C42 single 1.524 0.020
LPQ C43 C44 single 1.524 0.020
LPQ H1 C1 single 1.092 0.020
LPQ H1A C1 single 1.092 0.020
LPQ H2 C2 single 1.092 0.020
LPQ H2A C2 single 1.092 0.020
LPQ HN3 N3 single 1.010 0.020
LPQ H4 C4 single 1.092 0.020
LPQ H4A C4 single 1.092 0.020
LPQ H5 C5 single 1.099 0.020
LPQ H6 C6 single 1.099 0.020
LPQ H8 C8 single 1.083 0.020
LPQ H11 C11 single 1.083 0.020
LPQ H12 C12 single 1.083 0.020
LPQ H14 C14 single 1.092 0.020
LPQ H14A C14 single 1.092 0.020
LPQ H18 C18 single 1.092 0.020
LPQ H18A C18 single 1.092 0.020
LPQ H22 C22 single 1.083 0.020
LPQ H24 C24 single 1.083 0.020
LPQ H28 C28 single 1.059 0.020
LPQ H28A C28 single 1.059 0.020
LPQ H28B C28 single 1.059 0.020
LPQ H29 C29 single 1.092 0.020
LPQ H29A C29 single 1.092 0.020
LPQ H30 C30 single 1.099 0.020
LPQ H32 C32 single 1.083 0.020
LPQ H34 C34 single 1.083 0.020
LPQ H35 C35 single 1.083 0.020
LPQ H38 C38 single 1.092 0.020
LPQ H38A C38 single 1.092 0.020
LPQ HN39 N39 single 1.010 0.020
LPQ H40 C40 single 1.092 0.020
LPQ H40A C40 single 1.092 0.020
LPQ H41 C41 single 1.092 0.020
LPQ H41A C41 single 1.092 0.020
LPQ H42 C42 single 1.099 0.020
LPQ H43 C43 single 1.092 0.020
LPQ H43A C43 single 1.092 0.020
LPQ H44 C44 single 1.092 0.020
LPQ H44A C44 single 1.092 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
LPQ CL37 C36 C35 120.000 3.000
LPQ CL37 C36 C31 120.000 3.000
LPQ C35 C36 C31 120.000 3.000
LPQ C36 C35 H35 120.000 3.000
LPQ C36 C35 C34 120.000 3.000
LPQ H35 C35 C34 120.000 3.000
LPQ C35 C34 H34 120.000 3.000
LPQ C35 C34 C33 120.000 3.000
LPQ H34 C34 C33 120.000 3.000
LPQ C34 C33 C38 120.000 3.000
LPQ C34 C33 C32 120.000 3.000
LPQ C38 C33 C32 120.000 3.000
LPQ C33 C38 H38 109.470 3.000
LPQ C33 C38 H38A 109.470 3.000
LPQ C33 C38 N39 109.500 3.000
LPQ H38 C38 H38A 107.900 3.000
LPQ H38 C38 N39 109.470 3.000
LPQ H38A C38 N39 109.470 3.000
LPQ C38 N39 HN39 118.500 3.000
LPQ C38 N39 C42 120.000 3.000
LPQ HN39 N39 C42 118.500 3.000
LPQ N39 C42 H42 108.550 3.000
LPQ N39 C42 C44 110.000 3.000
LPQ N39 C42 C43 110.000 3.000
LPQ H42 C42 C44 108.340 3.000
LPQ H42 C42 C43 108.340 3.000
LPQ C44 C42 C43 60.000 3.000
LPQ C42 C44 H44 109.470 3.000
LPQ C42 C44 H44A 109.470 3.000
LPQ C42 C44 C43 60.000 3.000
LPQ H44 C44 H44A 107.900 3.000
LPQ H44 C44 C43 109.470 3.000
LPQ H44A C44 C43 109.470 3.000
LPQ C44 C43 H43A 109.470 3.000
LPQ C44 C43 H43 109.470 3.000
LPQ C44 C43 C42 60.000 3.000
LPQ H43A C43 H43 107.900 3.000
LPQ H43A C43 C42 109.470 3.000
LPQ H43 C43 C42 109.470 3.000
LPQ C33 C32 H32 120.000 3.000
LPQ C33 C32 C31 120.000 3.000
LPQ H32 C32 C31 120.000 3.000
LPQ C36 C31 C29 120.000 3.000
LPQ C36 C31 C32 120.000 3.000
LPQ C29 C31 C32 120.000 3.000
LPQ C31 C29 H29 109.470 3.000
LPQ C31 C29 H29A 109.470 3.000
LPQ C31 C29 N17 109.470 3.000
LPQ H29 C29 H29A 107.900 3.000
LPQ H29 C29 N17 109.470 3.000
LPQ H29A C29 N17 109.470 3.000
LPQ C29 N17 C30 112.000 3.000
LPQ C29 N17 C15 127.000 3.000
LPQ C30 N17 C15 121.000 3.000
LPQ N17 C30 H30 109.470 3.000
LPQ N17 C30 C41 105.000 3.000
LPQ N17 C30 C40 105.000 3.000
LPQ H30 C30 C41 108.340 3.000
LPQ H30 C30 C40 108.340 3.000
LPQ C41 C30 C40 60.000 3.000
LPQ C30 C41 H41 109.470 3.000
LPQ C30 C41 H41A 109.470 3.000
LPQ C30 C41 C40 60.000 3.000
LPQ H41 C41 H41A 107.900 3.000
LPQ H41 C41 C40 109.470 3.000
LPQ H41A C41 C40 109.470 3.000
LPQ C41 C40 H40A 109.470 3.000
LPQ C41 C40 H40 109.470 3.000
LPQ C41 C40 C30 60.000 3.000
LPQ H40A C40 H40 107.900 3.000
LPQ H40A C40 C30 109.470 3.000
LPQ H40 C40 C30 109.470 3.000
LPQ N17 C15 O16 123.000 3.000
LPQ N17 C15 C5 116.500 3.000
LPQ O16 C15 C5 120.500 3.000
LPQ C15 C5 H5 108.810 3.000
LPQ C15 C5 C4 109.470 3.000
LPQ C15 C5 C6 109.470 3.000
LPQ H5 C5 C4 108.340 3.000
LPQ H5 C5 C6 108.340 3.000
LPQ C4 C5 C6 111.000 3.000
LPQ C5 C4 H4 109.470 3.000
LPQ C5 C4 H4A 109.470 3.000
LPQ C5 C4 N3 110.000 3.000
LPQ H4 C4 H4A 107.900 3.000
LPQ H4 C4 N3 109.470 3.000
LPQ H4A C4 N3 109.470 3.000
LPQ C4 N3 HN3 118.500 3.000
LPQ C4 N3 C2 120.000 3.000
LPQ HN3 N3 C2 118.500 3.000
LPQ N3 C2 H2A 109.470 3.000
LPQ N3 C2 H2 109.470 3.000
LPQ N3 C2 C1 112.000 3.000
LPQ H2A C2 H2 107.900 3.000
LPQ H2A C2 C1 109.470 3.000
LPQ H2 C2 C1 109.470 3.000
LPQ C5 C6 H6 108.340 3.000
LPQ C5 C6 C1 111.000 3.000
LPQ C5 C6 C7 109.470 3.000
LPQ H6 C6 C1 108.340 3.000
LPQ H6 C6 C7 109.470 3.000
LPQ C1 C6 C7 109.470 3.000
LPQ C6 C1 H1A 109.470 3.000
LPQ C6 C1 H1 109.470 3.000
LPQ C6 C1 C2 111.000 3.000
LPQ H1A C1 H1 107.900 3.000
LPQ H1A C1 C2 109.470 3.000
LPQ H1 C1 C2 109.470 3.000
LPQ C6 C7 C12 120.000 3.000
LPQ C6 C7 C8 120.000 3.000
LPQ C12 C7 C8 120.000 3.000
LPQ C7 C12 H12 120.000 3.000
LPQ C7 C12 C11 120.000 3.000
LPQ H12 C12 C11 120.000 3.000
LPQ C12 C11 H11 120.000 3.000
LPQ C12 C11 C10 120.000 3.000
LPQ H11 C11 C10 120.000 3.000
LPQ C11 C10 N9 120.000 3.000
LPQ C11 C10 O13 120.000 3.000
LPQ N9 C10 O13 120.000 3.000
LPQ C10 N9 C8 120.000 3.000
LPQ N9 C8 H8 120.000 3.000
LPQ N9 C8 C7 120.000 3.000
LPQ H8 C8 C7 120.000 3.000
LPQ C10 O13 C14 120.000 3.000
LPQ O13 C14 H14 109.470 3.000
LPQ O13 C14 H14A 109.470 3.000
LPQ O13 C14 C18 109.470 3.000
LPQ H14 C14 H14A 107.900 3.000
LPQ H14 C14 C18 109.470 3.000
LPQ H14A C14 C18 109.470 3.000
LPQ C14 C18 H18 109.470 3.000
LPQ C14 C18 H18A 109.470 3.000
LPQ C14 C18 O19 109.470 3.000
LPQ H18 C18 H18A 107.900 3.000
LPQ H18 C18 O19 109.470 3.000
LPQ H18A C18 O19 109.470 3.000
LPQ C18 O19 C20 120.000 3.000
LPQ O19 C20 C25 120.000 3.000
LPQ O19 C20 C21 120.000 3.000
LPQ C25 C20 C21 120.000 3.000
LPQ C20 C25 CL27 120.000 3.000
LPQ C20 C25 C24 120.000 3.000
LPQ CL27 C25 C24 120.000 3.000
LPQ C25 C24 H24 120.000 3.000
LPQ C25 C24 C23 120.000 3.000
LPQ H24 C24 C23 120.000 3.000
LPQ C24 C23 C28 120.000 3.000
LPQ C24 C23 C22 120.000 3.000
LPQ C28 C23 C22 120.000 3.000
LPQ C23 C28 H28B 109.470 3.000
LPQ C23 C28 H28A 109.470 3.000
LPQ C23 C28 H28 109.470 3.000
LPQ H28B C28 H28A 109.470 3.000
LPQ H28B C28 H28 109.470 3.000
LPQ H28A C28 H28 109.470 3.000
LPQ C23 C22 H22 120.000 3.000
LPQ C23 C22 C21 120.000 3.000
LPQ H22 C22 C21 120.000 3.000
LPQ C22 C21 CL26 120.000 3.000
LPQ C22 C21 C20 120.000 3.000
LPQ CL26 C21 C20 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
LPQ CONST_1 CL37 C36 C35 C34 180.000 0.000 0
LPQ CONST_2 C36 C35 C34 C33 0.000 0.000 0
LPQ CONST_3 C35 C34 C33 C32 0.000 0.000 0
LPQ var_1 C34 C33 C38 N39 -90.053 20.000 2
LPQ var_2 C33 C38 N39 C42 179.972 20.000 3
LPQ var_3 C38 N39 C42 C44 136.373 20.000 3
LPQ var_4 N39 C42 C43 C44 -107.490 20.000 3
LPQ var_5 N39 C42 C44 C43 107.464 20.000 3
LPQ CONST_4 C34 C33 C32 C31 0.000 0.000 0
LPQ CONST_5 CL37 C36 C31 C29 0.000 0.000 0
LPQ CONST_6 C36 C31 C32 C33 0.000 0.000 0
LPQ var_6 C36 C31 C29 N17 -78.154 20.000 2
LPQ var_7 C31 C29 N17 C15 -70.678 20.000 1
LPQ var_8 C29 N17 C30 C41 -1.044 20.000 3
LPQ var_9 N17 C30 C40 C41 -107.496 20.000 3
LPQ var_10 N17 C30 C41 C40 107.494 20.000 3
LPQ CONST_7 C29 N17 C15 C5 180.000 0.000 0
LPQ var_11 N17 C15 C5 C6 179.783 20.000 3
LPQ var_12 C15 C5 C4 N3 180.000 20.000 3
LPQ var_13 C5 C4 N3 C2 -60.000 20.000 3
LPQ var_14 C4 N3 C2 C1 60.000 20.000 3
LPQ var_15 C15 C5 C6 C7 60.000 20.000 3
LPQ var_16 C5 C6 C1 C2 60.000 20.000 3
LPQ var_17 C6 C1 C2 N3 -60.000 20.000 3
LPQ var_18 C5 C6 C7 C12 -120.600 20.000 1
LPQ CONST_8 C6 C7 C8 N9 180.000 0.000 0
LPQ CONST_9 C6 C7 C12 C11 180.000 0.000 0
LPQ CONST_10 C7 C12 C11 C10 0.000 0.000 0
LPQ CONST_11 C12 C11 C10 O13 180.000 0.000 0
LPQ CONST_12 C11 C10 N9 C8 0.000 0.000 0
LPQ CONST_13 C10 N9 C8 C7 0.000 0.000 0
LPQ var_19 C11 C10 O13 C14 179.991 20.000 1
LPQ var_20 C10 O13 C14 C18 -179.989 20.000 1
LPQ var_21 O13 C14 C18 O19 65.013 20.000 3
LPQ var_22 C14 C18 O19 C20 179.977 20.000 1
LPQ var_23 C18 O19 C20 C25 -90.245 20.000 1
LPQ CONST_14 O19 C20 C21 C22 180.000 0.000 0
LPQ CONST_15 O19 C20 C25 C24 180.000 0.000 0
LPQ CONST_16 C20 C25 C24 C23 0.000 0.000 0
LPQ CONST_17 C25 C24 C23 C22 0.000 0.000 0
LPQ var_24 C24 C23 C28 H28 -90.005 20.000 1
LPQ CONST_18 C24 C23 C22 C21 0.000 0.000 0
LPQ CONST_19 C23 C22 C21 CL26 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
LPQ chir_01 C5 C4 C6 C15 negativ
LPQ chir_02 C6 C1 C5 C7 negativ
LPQ chir_03 C30 N17 C40 C41 positiv
LPQ chir_04 C42 N39 C43 C44 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
LPQ plan-1 N3 0.020
LPQ plan-1 C2 0.020
LPQ plan-1 C4 0.020
LPQ plan-1 HN3 0.020
LPQ plan-2 C7 0.020
LPQ plan-2 C6 0.020
LPQ plan-2 C8 0.020
LPQ plan-2 C12 0.020
LPQ plan-2 N9 0.020
LPQ plan-2 C10 0.020
LPQ plan-2 C11 0.020
LPQ plan-2 H8 0.020
LPQ plan-2 O13 0.020
LPQ plan-2 H11 0.020
LPQ plan-2 H12 0.020
LPQ plan-3 C15 0.020
LPQ plan-3 C5 0.020
LPQ plan-3 O16 0.020
LPQ plan-3 N17 0.020
LPQ plan-4 N17 0.020
LPQ plan-4 C15 0.020
LPQ plan-4 C29 0.020
LPQ plan-4 C30 0.020
LPQ plan-5 C20 0.020
LPQ plan-5 O19 0.020
LPQ plan-5 C21 0.020
LPQ plan-5 C25 0.020
LPQ plan-5 C22 0.020
LPQ plan-5 C23 0.020
LPQ plan-5 C24 0.020
LPQ plan-5 CL26 0.020
LPQ plan-5 H22 0.020
LPQ plan-5 C28 0.020
LPQ plan-5 H24 0.020
LPQ plan-5 CL27 0.020
LPQ plan-6 C31 0.020
LPQ plan-6 C29 0.020
LPQ plan-6 C32 0.020
LPQ plan-6 C36 0.020
LPQ plan-6 C33 0.020
LPQ plan-6 C34 0.020
LPQ plan-6 C35 0.020
LPQ plan-6 H32 0.020
LPQ plan-6 C38 0.020
LPQ plan-6 H34 0.020
LPQ plan-6 H35 0.020
LPQ plan-6 CL37 0.020
LPQ plan-7 N39 0.020
LPQ plan-7 C38 0.020
LPQ plan-7 C42 0.020
LPQ plan-7 HN39 0.020
# ------------------------------------------------------
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