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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
LG0 LG0 '1-(4-methoxyphenyl)-6-(4-(1-(pyrroli' non-polymer 66 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LG0
#
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
LG0 F3 F F 0.000 0.000 0.000 0.000
LG0 C11 C CT 0.000 -0.589 0.006 -1.268
LG0 F1 F F 0.000 0.276 -0.593 -2.188
LG0 F2 F F 0.000 -0.843 1.326 -1.657
LG0 C10 C CR5 0.000 -1.886 -0.762 -1.223
LG0 C12 C CR5 0.000 -3.131 -0.242 -0.940
LG0 C19 C CH2 0.000 -3.600 1.143 -0.598
LG0 H19A H H 0.000 -2.977 1.881 -1.107
LG0 H19 H H 0.000 -3.537 1.298 0.481
LG0 N6 N NRD5 0.000 -2.035 -2.050 -1.448
LG0 N1 N NR5 0.000 -3.272 -2.401 -1.333
LG0 C4 C CR6 0.000 -3.766 -3.701 -1.503
LG0 C3 C CR16 0.000 -3.083 -4.781 -0.957
LG0 H3 H H 0.000 -2.169 -4.618 -0.400
LG0 C2 C CR16 0.000 -3.570 -6.061 -1.126
LG0 H2 H H 0.000 -3.037 -6.903 -0.701
LG0 C5 C CR16 0.000 -4.939 -3.911 -2.217
LG0 H5 H H 0.000 -5.474 -3.069 -2.638
LG0 C6 C CR16 0.000 -5.422 -5.193 -2.389
LG0 H6 H H 0.000 -6.332 -5.358 -2.952
LG0 C1 C CR6 0.000 -4.742 -6.270 -1.839
LG0 O1 O O2 0.000 -5.221 -7.532 -2.005
LG0 C15 C CH3 0.000 -4.471 -8.594 -1.412
LG0 H15B H H 0.000 -4.948 -9.518 -1.612
LG0 H15A H H 0.000 -3.493 -8.606 -1.818
LG0 H15 H H 0.000 -4.415 -8.445 -0.364
LG0 C13 C CR5 0.000 -4.015 -1.318 -1.022
LG0 C8 C C 0.000 -5.453 -1.121 -0.795
LG0 O3 O O 0.000 -6.220 -2.062 -0.704
LG0 N5 N N 0.000 -5.882 0.158 -0.692
LG0 C20 C CH2 0.000 -5.052 1.299 -1.053
LG0 H20A H H 0.000 -5.487 2.187 -0.590
LG0 H20 H H 0.000 -5.085 1.404 -2.140
LG0 C7 C CR6 0.000 -7.177 0.395 -0.218
LG0 C22 C CR16 0.000 -8.141 0.927 -1.063
LG0 H22 H H 0.000 -7.892 1.160 -2.091
LG0 C18 C CR16 0.000 -9.418 1.159 -0.592
LG0 H18 H H 0.000 -10.169 1.579 -1.250
LG0 C44 C CR16 0.000 -7.501 0.097 1.100
LG0 H44 H H 0.000 -6.749 -0.311 1.765
LG0 C14 C CR16 0.000 -8.783 0.322 1.562
LG0 H14 H H 0.000 -9.039 0.079 2.586
LG0 C16 C CR6 0.000 -9.739 0.857 0.719
LG0 C17 C CT 0.000 -11.134 1.112 1.230
LG0 C9 C CH2 0.000 -11.470 0.622 2.639
LG0 H9 H H 0.000 -12.285 1.002 3.259
LG0 H9A H H 0.000 -10.865 -0.075 3.223
LG0 C21 C CH2 0.000 -12.048 -0.100 1.420
LG0 H21A H H 0.000 -13.023 0.105 0.973
LG0 H21 H H 0.000 -11.604 -0.973 0.937
LG0 C23 C CH2 0.000 -11.780 2.419 0.762
LG0 H23 H H 0.000 -12.864 2.347 0.870
LG0 H23A H H 0.000 -11.530 2.593 -0.286
LG0 N2 N NT 0.000 -11.277 3.531 1.579
LG0 C25 C CH2 0.000 -11.957 3.576 2.891
LG0 H25 H H 0.000 -11.372 3.047 3.646
LG0 H25A H H 0.000 -12.951 3.130 2.824
LG0 C29 C CH2 0.000 -12.084 5.060 3.284
LG0 H29 H H 0.000 -11.532 5.281 4.199
LG0 H29A H H 0.000 -13.128 5.353 3.410
LG0 C30 C CH2 0.000 -11.466 5.845 2.104
LG0 H30 H H 0.000 -10.419 6.106 2.276
LG0 H30A H H 0.000 -12.029 6.747 1.858
LG0 C27 C CH2 0.000 -11.562 4.837 0.930
LG0 H27A H H 0.000 -10.819 5.029 0.153
LG0 H27 H H 0.000 -12.558 4.812 0.482
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
LG0 F3 n/a C11 START
LG0 C11 F3 C10 .
LG0 F1 C11 . .
LG0 F2 C11 . .
LG0 C10 C11 N6 .
LG0 C12 C10 C19 .
LG0 C19 C12 H19 .
LG0 H19A C19 . .
LG0 H19 C19 . .
LG0 N6 C10 N1 .
LG0 N1 N6 C13 .
LG0 C4 N1 C5 .
LG0 C3 C4 C2 .
LG0 H3 C3 . .
LG0 C2 C3 H2 .
LG0 H2 C2 . .
LG0 C5 C4 C6 .
LG0 H5 C5 . .
LG0 C6 C5 C1 .
LG0 H6 C6 . .
LG0 C1 C6 O1 .
LG0 O1 C1 C15 .
LG0 C15 O1 H15 .
LG0 H15B C15 . .
LG0 H15A C15 . .
LG0 H15 C15 . .
LG0 C13 N1 C8 .
LG0 C8 C13 N5 .
LG0 O3 C8 . .
LG0 N5 C8 C7 .
LG0 C20 N5 H20 .
LG0 H20A C20 . .
LG0 H20 C20 . .
LG0 C7 N5 C44 .
LG0 C22 C7 C18 .
LG0 H22 C22 . .
LG0 C18 C22 H18 .
LG0 H18 C18 . .
LG0 C44 C7 C14 .
LG0 H44 C44 . .
LG0 C14 C44 C16 .
LG0 H14 C14 . .
LG0 C16 C14 C17 .
LG0 C17 C16 C23 .
LG0 C9 C17 C21 .
LG0 H9 C9 . .
LG0 H9A C9 . .
LG0 C21 C9 H21 .
LG0 H21A C21 . .
LG0 H21 C21 . .
LG0 C23 C17 N2 .
LG0 H23 C23 . .
LG0 H23A C23 . .
LG0 N2 C23 C25 .
LG0 C25 N2 C29 .
LG0 H25 C25 . .
LG0 H25A C25 . .
LG0 C29 C25 C30 .
LG0 H29 C29 . .
LG0 H29A C29 . .
LG0 C30 C29 C27 .
LG0 H30 C30 . .
LG0 H30A C30 . .
LG0 C27 C30 H27 .
LG0 H27A C27 . .
LG0 H27 C27 . END
LG0 C13 C12 . ADD
LG0 C18 C16 . ADD
LG0 C17 C21 . ADD
LG0 C19 C20 . ADD
LG0 C27 N2 . ADD
LG0 C1 C2 . 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
LG0 C8 C13 single 1.490 0.020
LG0 C13 C12 double 1.490 0.020
LG0 C13 N1 single 1.337 0.020
LG0 C18 C16 double 1.390 0.020
LG0 C18 C22 single 1.390 0.020
LG0 H18 C18 single 1.083 0.020
LG0 C23 C17 single 1.524 0.020
LG0 C17 C21 single 1.524 0.020
LG0 C9 C17 single 1.524 0.020
LG0 C17 C16 single 1.500 0.020
LG0 C16 C14 single 1.390 0.020
LG0 C15 O1 single 1.426 0.020
LG0 H15 C15 single 1.059 0.020
LG0 H15A C15 single 1.059 0.020
LG0 H15B C15 single 1.059 0.020
LG0 C19 C20 single 1.524 0.020
LG0 C19 C12 single 1.510 0.020
LG0 H19 C19 single 1.092 0.020
LG0 H19A C19 single 1.092 0.020
LG0 C20 N5 single 1.455 0.020
LG0 H20 C20 single 1.092 0.020
LG0 H20A C20 single 1.092 0.020
LG0 C21 C9 single 1.524 0.020
LG0 H21 C21 single 1.092 0.020
LG0 H21A C21 single 1.092 0.020
LG0 C22 C7 double 1.390 0.020
LG0 H22 C22 single 1.083 0.020
LG0 N2 C23 single 1.469 0.020
LG0 H23 C23 single 1.092 0.020
LG0 H23A C23 single 1.092 0.020
LG0 F2 C11 single 1.320 0.020
LG0 C10 C11 single 1.500 0.020
LG0 C11 F3 single 1.320 0.020
LG0 F1 C11 single 1.320 0.020
LG0 C12 C10 single 1.490 0.020
LG0 C27 C30 single 1.524 0.020
LG0 C27 N2 single 1.469 0.020
LG0 H27 C27 single 1.092 0.020
LG0 H27A C27 single 1.092 0.020
LG0 C1 C2 double 1.390 0.020
LG0 O1 C1 single 1.370 0.020
LG0 C1 C6 single 1.390 0.020
LG0 C2 C3 single 1.390 0.020
LG0 H2 C2 single 1.083 0.020
LG0 C3 C4 double 1.390 0.020
LG0 H3 C3 single 1.083 0.020
LG0 C4 N1 single 1.337 0.020
LG0 C5 C4 single 1.390 0.020
LG0 C6 C5 double 1.390 0.020
LG0 H5 C5 single 1.083 0.020
LG0 H6 C6 single 1.083 0.020
LG0 N1 N6 single 1.402 0.020
LG0 N6 C10 double 1.350 0.020
LG0 C7 N5 single 1.400 0.020
LG0 N5 C8 single 1.330 0.020
LG0 C44 C7 single 1.390 0.020
LG0 C14 C44 double 1.390 0.020
LG0 H44 C44 single 1.083 0.020
LG0 H14 C14 single 1.083 0.020
LG0 O3 C8 double 1.220 0.020
LG0 H9 C9 single 1.092 0.020
LG0 H9A C9 single 1.092 0.020
LG0 C25 N2 single 1.469 0.020
LG0 C29 C25 single 1.524 0.020
LG0 H25 C25 single 1.092 0.020
LG0 H25A C25 single 1.092 0.020
LG0 C30 C29 single 1.524 0.020
LG0 H29 C29 single 1.092 0.020
LG0 H29A C29 single 1.092 0.020
LG0 H30 C30 single 1.092 0.020
LG0 H30A C30 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
LG0 F3 C11 F1 109.470 3.000
LG0 F3 C11 F2 109.470 3.000
LG0 F3 C11 C10 109.500 3.000
LG0 F1 C11 F2 109.470 3.000
LG0 F1 C11 C10 109.500 3.000
LG0 F2 C11 C10 109.500 3.000
LG0 C11 C10 C12 126.000 3.000
LG0 C11 C10 N6 108.000 3.000
LG0 C12 C10 N6 108.000 3.000
LG0 C10 C12 C19 126.000 3.000
LG0 C10 C12 C13 108.000 3.000
LG0 C19 C12 C13 126.000 3.000
LG0 C12 C19 H19A 109.470 3.000
LG0 C12 C19 H19 109.470 3.000
LG0 C12 C19 C20 109.470 3.000
LG0 H19A C19 H19 107.900 3.000
LG0 H19A C19 C20 109.470 3.000
LG0 H19 C19 C20 109.470 3.000
LG0 C10 N6 N1 108.000 3.000
LG0 N6 N1 C4 108.000 3.000
LG0 N6 N1 C13 108.000 3.000
LG0 C4 N1 C13 108.000 3.000
LG0 N1 C4 C3 132.000 3.000
LG0 N1 C4 C5 132.000 3.000
LG0 C3 C4 C5 120.000 3.000
LG0 C4 C3 H3 120.000 3.000
LG0 C4 C3 C2 120.000 3.000
LG0 H3 C3 C2 120.000 3.000
LG0 C3 C2 H2 120.000 3.000
LG0 C3 C2 C1 120.000 3.000
LG0 H2 C2 C1 120.000 3.000
LG0 C4 C5 H5 120.000 3.000
LG0 C4 C5 C6 120.000 3.000
LG0 H5 C5 C6 120.000 3.000
LG0 C5 C6 H6 120.000 3.000
LG0 C5 C6 C1 120.000 3.000
LG0 H6 C6 C1 120.000 3.000
LG0 C6 C1 O1 120.000 3.000
LG0 C6 C1 C2 120.000 3.000
LG0 O1 C1 C2 120.000 3.000
LG0 C1 O1 C15 120.000 3.000
LG0 O1 C15 H15B 109.470 3.000
LG0 O1 C15 H15A 109.470 3.000
LG0 O1 C15 H15 109.470 3.000
LG0 H15B C15 H15A 109.470 3.000
LG0 H15B C15 H15 109.470 3.000
LG0 H15A C15 H15 109.470 3.000
LG0 N1 C13 C8 126.000 3.000
LG0 N1 C13 C12 108.000 3.000
LG0 C8 C13 C12 117.000 3.000
LG0 C13 C8 O3 120.500 3.000
LG0 C13 C8 N5 120.000 3.000
LG0 O3 C8 N5 123.000 3.000
LG0 C8 N5 C20 127.000 3.000
LG0 C8 N5 C7 120.000 3.000
LG0 C20 N5 C7 120.000 3.000
LG0 N5 C20 H20A 109.470 3.000
LG0 N5 C20 H20 109.470 3.000
LG0 N5 C20 C19 105.000 3.000
LG0 H20A C20 H20 107.900 3.000
LG0 H20A C20 C19 109.470 3.000
LG0 H20 C20 C19 109.470 3.000
LG0 N5 C7 C22 120.000 3.000
LG0 N5 C7 C44 120.000 3.000
LG0 C22 C7 C44 120.000 3.000
LG0 C7 C22 H22 120.000 3.000
LG0 C7 C22 C18 120.000 3.000
LG0 H22 C22 C18 120.000 3.000
LG0 C22 C18 H18 120.000 3.000
LG0 C22 C18 C16 120.000 3.000
LG0 H18 C18 C16 120.000 3.000
LG0 C7 C44 H44 120.000 3.000
LG0 C7 C44 C14 120.000 3.000
LG0 H44 C44 C14 120.000 3.000
LG0 C44 C14 H14 120.000 3.000
LG0 C44 C14 C16 120.000 3.000
LG0 H14 C14 C16 120.000 3.000
LG0 C14 C16 C17 120.000 3.000
LG0 C14 C16 C18 120.000 3.000
LG0 C17 C16 C18 120.000 3.000
LG0 C16 C17 C9 109.500 3.000
LG0 C16 C17 C23 109.500 3.000
LG0 C16 C17 C21 109.500 3.000
LG0 C9 C17 C23 111.000 3.000
LG0 C9 C17 C21 60.000 3.000
LG0 C23 C17 C21 111.000 3.000
LG0 C17 C9 H9 109.470 3.000
LG0 C17 C9 H9A 109.470 3.000
LG0 C17 C9 C21 60.000 3.000
LG0 H9 C9 H9A 107.900 3.000
LG0 H9 C9 C21 109.470 3.000
LG0 H9A C9 C21 109.470 3.000
LG0 C9 C21 H21A 109.470 3.000
LG0 C9 C21 H21 109.470 3.000
LG0 C9 C21 C17 60.000 3.000
LG0 H21A C21 H21 107.900 3.000
LG0 H21A C21 C17 109.470 3.000
LG0 H21 C21 C17 109.470 3.000
LG0 C17 C23 H23 109.470 3.000
LG0 C17 C23 H23A 109.470 3.000
LG0 C17 C23 N2 109.500 3.000
LG0 H23 C23 H23A 107.900 3.000
LG0 H23 C23 N2 109.470 3.000
LG0 H23A C23 N2 109.470 3.000
LG0 C23 N2 C25 109.470 3.000
LG0 C23 N2 C27 109.470 3.000
LG0 C25 N2 C27 109.470 3.000
LG0 N2 C25 H25 109.470 3.000
LG0 N2 C25 H25A 109.470 3.000
LG0 N2 C25 C29 109.470 3.000
LG0 H25 C25 H25A 107.900 3.000
LG0 H25 C25 C29 109.470 3.000
LG0 H25A C25 C29 109.470 3.000
LG0 C25 C29 H29 109.470 3.000
LG0 C25 C29 H29A 109.470 3.000
LG0 C25 C29 C30 111.000 3.000
LG0 H29 C29 H29A 107.900 3.000
LG0 H29 C29 C30 109.470 3.000
LG0 H29A C29 C30 109.470 3.000
LG0 C29 C30 H30 109.470 3.000
LG0 C29 C30 H30A 109.470 3.000
LG0 C29 C30 C27 111.000 3.000
LG0 H30 C30 H30A 107.900 3.000
LG0 H30 C30 C27 109.470 3.000
LG0 H30A C30 C27 109.470 3.000
LG0 C30 C27 H27A 109.470 3.000
LG0 C30 C27 H27 109.470 3.000
LG0 C30 C27 N2 109.470 3.000
LG0 H27A C27 H27 107.900 3.000
LG0 H27A C27 N2 109.470 3.000
LG0 H27 C27 N2 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
LG0 var_1 F3 C11 C10 N6 -90.105 20.000 1
LG0 CONST_1 C11 C10 C12 C19 0.000 0.000 0
LG0 var_2 C10 C12 C19 C20 150.000 20.000 2
LG0 var_3 C12 C19 C20 N5 60.000 20.000 3
LG0 CONST_2 C11 C10 N6 N1 180.000 0.000 0
LG0 CONST_3 C10 N6 N1 C13 0.000 0.000 0
LG0 var_4 N6 N1 C4 C5 -136.806 20.000 1
LG0 CONST_4 N1 C4 C3 C2 180.000 0.000 0
LG0 CONST_5 C4 C3 C2 C1 0.000 0.000 0
LG0 CONST_6 N1 C4 C5 C6 180.000 0.000 0
LG0 CONST_7 C4 C5 C6 C1 0.000 0.000 0
LG0 CONST_8 C5 C6 C1 O1 180.000 0.000 0
LG0 CONST_9 C6 C1 C2 C3 0.000 0.000 0
LG0 var_5 C6 C1 O1 C15 -179.955 20.000 1
LG0 var_6 C1 O1 C15 H15 59.926 20.000 1
LG0 CONST_10 N6 N1 C13 C8 180.000 0.000 0
LG0 CONST_11 N1 C13 C12 C10 0.000 0.000 0
LG0 var_7 N1 C13 C8 N5 180.000 20.000 1
LG0 CONST_12 C13 C8 N5 C7 180.000 0.000 0
LG0 var_8 C8 N5 C20 C19 -30.000 20.000 1
LG0 var_9 C8 N5 C7 C44 67.046 20.000 1
LG0 CONST_13 N5 C7 C22 C18 180.000 0.000 0
LG0 CONST_14 C7 C22 C18 C16 0.000 0.000 0
LG0 CONST_15 C22 C18 C16 C14 0.000 0.000 0
LG0 CONST_16 N5 C7 C44 C14 180.000 0.000 0
LG0 CONST_17 C7 C44 C14 C16 0.000 0.000 0
LG0 CONST_18 C44 C14 C16 C17 180.000 0.000 0
LG0 var_10 C14 C16 C17 C23 139.329 20.000 1
LG0 var_11 C16 C17 C21 C9 107.487 20.000 1
LG0 var_12 C16 C17 C9 C21 -107.481 20.000 1
LG0 var_13 C16 C17 C23 N2 -80.272 20.000 1
LG0 var_14 C17 C23 N2 C25 -78.855 20.000 1
LG0 var_15 C23 N2 C25 C29 -150.000 20.000 1
LG0 var_16 N2 C25 C29 C30 0.000 20.000 3
LG0 var_17 C25 C29 C30 C27 30.000 20.000 3
LG0 var_18 C29 C30 C27 N2 -30.000 20.000 3
LG0 var_19 C30 C27 N2 C23 150.000 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
LG0 chir_01 C17 C16 C21 C23 positiv
LG0 chir_02 C11 C10 F1 F2 negativ
LG0 chir_03 N2 C23 C27 C25 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
LG0 plan-1 C13 0.020
LG0 plan-1 C12 0.020
LG0 plan-1 N1 0.020
LG0 plan-1 C8 0.020
LG0 plan-1 N6 0.020
LG0 plan-1 C10 0.020
LG0 plan-1 C19 0.020
LG0 plan-1 C4 0.020
LG0 plan-1 C11 0.020
LG0 plan-2 C18 0.020
LG0 plan-2 C16 0.020
LG0 plan-2 C22 0.020
LG0 plan-2 H18 0.020
LG0 plan-2 C7 0.020
LG0 plan-2 C44 0.020
LG0 plan-2 C14 0.020
LG0 plan-2 C17 0.020
LG0 plan-2 H22 0.020
LG0 plan-2 N5 0.020
LG0 plan-2 H44 0.020
LG0 plan-2 H14 0.020
LG0 plan-3 C1 0.020
LG0 plan-3 C2 0.020
LG0 plan-3 C6 0.020
LG0 plan-3 O1 0.020
LG0 plan-3 C3 0.020
LG0 plan-3 C4 0.020
LG0 plan-3 C5 0.020
LG0 plan-3 H2 0.020
LG0 plan-3 H3 0.020
LG0 plan-3 N1 0.020
LG0 plan-3 H5 0.020
LG0 plan-3 H6 0.020
LG0 plan-4 N5 0.020
LG0 plan-4 C20 0.020
LG0 plan-4 C7 0.020
LG0 plan-4 C8 0.020
LG0 plan-5 C8 0.020
LG0 plan-5 C13 0.020
LG0 plan-5 N5 0.020
LG0 plan-5 O3 0.020
# ------------------------------------------------------
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