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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
CM3 CM3 '(2R,3R,4S)-5-FLUORO-3-(4-HYDROXYPHEN' non-polymer 67 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CM3
#
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
CM3 F10 F F 0.000 0.000 0.000 0.000
CM3 C9 C CR6 0.000 -1.038 0.826 0.253
CM3 C7 C CR6 0.000 -0.802 2.082 0.792
CM3 O8 O OH1 0.000 0.470 2.483 1.062
CM3 HO8 H H 0.000 0.701 2.230 1.967
CM3 C6 C CR16 0.000 -1.870 2.926 1.053
CM3 H6 H H 0.000 -1.695 3.907 1.477
CM3 C5 C CR16 0.000 -3.156 2.516 0.773
CM3 H5 H H 0.000 -3.987 3.179 0.980
CM3 C11 C CR6 0.000 -2.332 0.414 -0.026
CM3 C4 C CR6 0.000 -3.398 1.255 0.226
CM3 O3 O O2 0.000 -4.691 0.936 -0.031
CM3 C12 C CH1 0.000 -2.526 -0.969 -0.600
CM3 H12 H H 0.000 -1.838 -1.119 -1.444
CM3 C13 C CH3 0.000 -2.250 -2.016 0.481
CM3 H133 H H 0.000 -2.910 -1.867 1.296
CM3 H132 H H 0.000 -2.398 -2.986 0.081
CM3 H131 H H 0.000 -1.250 -1.923 0.817
CM3 C1 C CH1 0.000 -3.974 -1.102 -1.085
CM3 H1 H H 0.000 -4.231 -2.163 -1.212
CM3 C14 C CR6 0.000 -4.145 -0.373 -2.394
CM3 C20 C CR16 0.000 -5.004 -0.871 -3.355
CM3 H20 H H 0.000 -5.554 -1.785 -3.167
CM3 C19 C CR16 0.000 -5.162 -0.205 -4.554
CM3 H19 H H 0.000 -5.836 -0.596 -5.307
CM3 C17 C CR6 0.000 -4.459 0.965 -4.793
CM3 O18 O OH1 0.000 -4.613 1.624 -5.972
CM3 H18 H H 0.000 -5.333 2.263 -5.892
CM3 C16 C CR16 0.000 -3.597 1.465 -3.827
CM3 H16 H H 0.000 -3.043 2.377 -4.013
CM3 C15 C CR16 0.000 -3.446 0.796 -2.627
CM3 H15 H H 0.000 -2.780 1.189 -1.868
CM3 C2 C CH1 0.000 -4.871 -0.471 -0.014
CM3 H2 H H 0.000 -4.598 -0.866 0.974
CM3 C21 C CR6 0.000 -6.314 -0.797 -0.307
CM3 C26 C CR16 0.000 -6.882 -1.941 0.221
CM3 H26 H H 0.000 -6.291 -2.601 0.844
CM3 C25 C CR16 0.000 -8.203 -2.244 -0.047
CM3 H25 H H 0.000 -8.647 -3.141 0.366
CM3 C24 C CR6 0.000 -8.959 -1.398 -0.845
CM3 C23 C CR16 0.000 -8.385 -0.250 -1.372
CM3 H23 H H 0.000 -8.972 0.410 -1.999
CM3 C22 C CR16 0.000 -7.065 0.050 -1.098
CM3 H22 H H 0.000 -6.619 0.950 -1.503
CM3 O27 O O2 0.000 -10.259 -1.692 -1.108
CM3 C28 C CH2 0.000 -10.758 -0.646 -1.944
CM3 H281 H H 0.000 -10.174 -0.607 -2.866
CM3 H282 H H 0.000 -10.674 0.309 -1.421
CM3 C29 C CH2 0.000 -12.226 -0.918 -2.280
CM3 H291 H H 0.000 -12.308 -1.872 -2.805
CM3 H292 H H 0.000 -12.606 -0.119 -2.920
CM3 N30 N NT 0.000 -13.010 -0.970 -1.041
CM3 C35 C CH2 0.000 -14.399 -1.233 -1.431
CM3 H351 H H 0.000 -14.450 -2.185 -1.963
CM3 H352 H H 0.000 -14.747 -0.432 -2.088
CM3 C34 C CH2 0.000 -15.285 -1.294 -0.186
CM3 H341 H H 0.000 -14.924 -2.079 0.482
CM3 H342 H H 0.000 -16.314 -1.513 -0.479
CM3 C33 C CH2 0.000 -15.235 0.056 0.536
CM3 H331 H H 0.000 -15.799 -0.003 1.469
CM3 H332 H H 0.000 -15.667 0.830 -0.101
CM3 C32 C CH2 0.000 -13.774 0.401 0.842
CM3 H321 H H 0.000 -13.365 -0.331 1.541
CM3 H322 H H 0.000 -13.719 1.397 1.285
CM3 C31 C CH2 0.000 -12.967 0.374 -0.458
CM3 H312 H H 0.000 -11.932 0.647 -0.245
CM3 H311 H H 0.000 -13.394 1.092 -1.162
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
CM3 F10 n/a C9 START
CM3 C9 F10 C11 .
CM3 C7 C9 C6 .
CM3 O8 C7 HO8 .
CM3 HO8 O8 . .
CM3 C6 C7 C5 .
CM3 H6 C6 . .
CM3 C5 C6 H5 .
CM3 H5 C5 . .
CM3 C11 C9 C12 .
CM3 C4 C11 O3 .
CM3 O3 C4 . .
CM3 C12 C11 C1 .
CM3 H12 C12 . .
CM3 C13 C12 H131 .
CM3 H133 C13 . .
CM3 H132 C13 . .
CM3 H131 C13 . .
CM3 C1 C12 C2 .
CM3 H1 C1 . .
CM3 C14 C1 C20 .
CM3 C20 C14 C19 .
CM3 H20 C20 . .
CM3 C19 C20 C17 .
CM3 H19 C19 . .
CM3 C17 C19 C16 .
CM3 O18 C17 H18 .
CM3 H18 O18 . .
CM3 C16 C17 C15 .
CM3 H16 C16 . .
CM3 C15 C16 H15 .
CM3 H15 C15 . .
CM3 C2 C1 C21 .
CM3 H2 C2 . .
CM3 C21 C2 C26 .
CM3 C26 C21 C25 .
CM3 H26 C26 . .
CM3 C25 C26 C24 .
CM3 H25 C25 . .
CM3 C24 C25 O27 .
CM3 C23 C24 C22 .
CM3 H23 C23 . .
CM3 C22 C23 H22 .
CM3 H22 C22 . .
CM3 O27 C24 C28 .
CM3 C28 O27 C29 .
CM3 H281 C28 . .
CM3 H282 C28 . .
CM3 C29 C28 N30 .
CM3 H291 C29 . .
CM3 H292 C29 . .
CM3 N30 C29 C35 .
CM3 C35 N30 C34 .
CM3 H351 C35 . .
CM3 H352 C35 . .
CM3 C34 C35 C33 .
CM3 H341 C34 . .
CM3 H342 C34 . .
CM3 C33 C34 C32 .
CM3 H331 C33 . .
CM3 H332 C33 . .
CM3 C32 C33 C31 .
CM3 H321 C32 . .
CM3 H322 C32 . .
CM3 C31 C32 H311 .
CM3 H312 C31 . .
CM3 H311 C31 . END
CM3 C2 O3 . ADD
CM3 C4 C5 . ADD
CM3 C14 C15 . ADD
CM3 C21 C22 . ADD
CM3 N30 C31 . 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
CM3 C2 C1 single 1.524 0.020
CM3 C1 C12 single 1.524 0.020
CM3 C14 C1 single 1.480 0.020
CM3 H1 C1 single 1.099 0.020
CM3 C2 O3 single 1.426 0.020
CM3 C21 C2 single 1.480 0.020
CM3 H2 C2 single 1.099 0.020
CM3 O3 C4 single 1.370 0.020
CM3 C4 C5 double 1.390 0.020
CM3 C4 C11 single 1.487 0.020
CM3 C5 C6 single 1.390 0.020
CM3 H5 C5 single 1.083 0.020
CM3 C6 C7 double 1.390 0.020
CM3 H6 C6 single 1.083 0.020
CM3 O8 C7 single 1.362 0.020
CM3 C7 C9 single 1.487 0.020
CM3 HO8 O8 single 0.967 0.020
CM3 C9 F10 single 1.345 0.020
CM3 C11 C9 double 1.487 0.020
CM3 C12 C11 single 1.480 0.020
CM3 C13 C12 single 1.524 0.020
CM3 H12 C12 single 1.099 0.020
CM3 H131 C13 single 1.059 0.020
CM3 H132 C13 single 1.059 0.020
CM3 H133 C13 single 1.059 0.020
CM3 C14 C15 double 1.390 0.020
CM3 C20 C14 single 1.390 0.020
CM3 C15 C16 single 1.390 0.020
CM3 H15 C15 single 1.083 0.020
CM3 C16 C17 double 1.390 0.020
CM3 H16 C16 single 1.083 0.020
CM3 O18 C17 single 1.362 0.020
CM3 C17 C19 single 1.390 0.020
CM3 H18 O18 single 0.967 0.020
CM3 C19 C20 double 1.390 0.020
CM3 H19 C19 single 1.083 0.020
CM3 H20 C20 single 1.083 0.020
CM3 C21 C22 double 1.390 0.020
CM3 C26 C21 single 1.390 0.020
CM3 C22 C23 single 1.390 0.020
CM3 H22 C22 single 1.083 0.020
CM3 C23 C24 double 1.390 0.020
CM3 H23 C23 single 1.083 0.020
CM3 C24 C25 single 1.390 0.020
CM3 O27 C24 single 1.370 0.020
CM3 C25 C26 double 1.390 0.020
CM3 H25 C25 single 1.083 0.020
CM3 H26 C26 single 1.083 0.020
CM3 C28 O27 single 1.426 0.020
CM3 C29 C28 single 1.524 0.020
CM3 H281 C28 single 1.092 0.020
CM3 H282 C28 single 1.092 0.020
CM3 N30 C29 single 1.469 0.020
CM3 H291 C29 single 1.092 0.020
CM3 H292 C29 single 1.092 0.020
CM3 N30 C31 single 1.469 0.020
CM3 C35 N30 single 1.469 0.020
CM3 C31 C32 single 1.524 0.020
CM3 H311 C31 single 1.092 0.020
CM3 H312 C31 single 1.092 0.020
CM3 C32 C33 single 1.524 0.020
CM3 H321 C32 single 1.092 0.020
CM3 H322 C32 single 1.092 0.020
CM3 C33 C34 single 1.524 0.020
CM3 H331 C33 single 1.092 0.020
CM3 H332 C33 single 1.092 0.020
CM3 C34 C35 single 1.524 0.020
CM3 H341 C34 single 1.092 0.020
CM3 H342 C34 single 1.092 0.020
CM3 H351 C35 single 1.092 0.020
CM3 H352 C35 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
CM3 F10 C9 C7 120.000 3.000
CM3 F10 C9 C11 120.000 3.000
CM3 C7 C9 C11 120.000 3.000
CM3 C9 C7 O8 120.000 3.000
CM3 C9 C7 C6 120.000 3.000
CM3 O8 C7 C6 120.000 3.000
CM3 C7 O8 HO8 109.470 3.000
CM3 C7 C6 H6 120.000 3.000
CM3 C7 C6 C5 120.000 3.000
CM3 H6 C6 C5 120.000 3.000
CM3 C6 C5 H5 120.000 3.000
CM3 C6 C5 C4 120.000 3.000
CM3 H5 C5 C4 120.000 3.000
CM3 C9 C11 C4 120.000 3.000
CM3 C9 C11 C12 120.000 3.000
CM3 C4 C11 C12 120.000 3.000
CM3 C11 C4 O3 120.000 3.000
CM3 C11 C4 C5 120.000 3.000
CM3 O3 C4 C5 120.000 3.000
CM3 C4 O3 C2 120.000 3.000
CM3 C11 C12 H12 109.470 3.000
CM3 C11 C12 C13 109.470 3.000
CM3 C11 C12 C1 109.470 3.000
CM3 H12 C12 C13 108.340 3.000
CM3 H12 C12 C1 108.340 3.000
CM3 C13 C12 C1 111.000 3.000
CM3 C12 C13 H133 109.470 3.000
CM3 C12 C13 H132 109.470 3.000
CM3 C12 C13 H131 109.470 3.000
CM3 H133 C13 H132 109.470 3.000
CM3 H133 C13 H131 109.470 3.000
CM3 H132 C13 H131 109.470 3.000
CM3 C12 C1 H1 108.340 3.000
CM3 C12 C1 C14 109.470 3.000
CM3 C12 C1 C2 111.000 3.000
CM3 H1 C1 C14 109.470 3.000
CM3 H1 C1 C2 108.340 3.000
CM3 C14 C1 C2 109.470 3.000
CM3 C1 C14 C20 120.000 3.000
CM3 C1 C14 C15 120.000 3.000
CM3 C20 C14 C15 120.000 3.000
CM3 C14 C20 H20 120.000 3.000
CM3 C14 C20 C19 120.000 3.000
CM3 H20 C20 C19 120.000 3.000
CM3 C20 C19 H19 120.000 3.000
CM3 C20 C19 C17 120.000 3.000
CM3 H19 C19 C17 120.000 3.000
CM3 C19 C17 O18 120.000 3.000
CM3 C19 C17 C16 120.000 3.000
CM3 O18 C17 C16 120.000 3.000
CM3 C17 O18 H18 109.470 3.000
CM3 C17 C16 H16 120.000 3.000
CM3 C17 C16 C15 120.000 3.000
CM3 H16 C16 C15 120.000 3.000
CM3 C16 C15 H15 120.000 3.000
CM3 C16 C15 C14 120.000 3.000
CM3 H15 C15 C14 120.000 3.000
CM3 C1 C2 H2 108.340 3.000
CM3 C1 C2 C21 109.470 3.000
CM3 C1 C2 O3 109.470 3.000
CM3 H2 C2 C21 109.470 3.000
CM3 H2 C2 O3 109.470 3.000
CM3 C21 C2 O3 109.470 3.000
CM3 C2 C21 C26 120.000 3.000
CM3 C2 C21 C22 120.000 3.000
CM3 C26 C21 C22 120.000 3.000
CM3 C21 C26 H26 120.000 3.000
CM3 C21 C26 C25 120.000 3.000
CM3 H26 C26 C25 120.000 3.000
CM3 C26 C25 H25 120.000 3.000
CM3 C26 C25 C24 120.000 3.000
CM3 H25 C25 C24 120.000 3.000
CM3 C25 C24 C23 120.000 3.000
CM3 C25 C24 O27 120.000 3.000
CM3 C23 C24 O27 120.000 3.000
CM3 C24 C23 H23 120.000 3.000
CM3 C24 C23 C22 120.000 3.000
CM3 H23 C23 C22 120.000 3.000
CM3 C23 C22 H22 120.000 3.000
CM3 C23 C22 C21 120.000 3.000
CM3 H22 C22 C21 120.000 3.000
CM3 C24 O27 C28 120.000 3.000
CM3 O27 C28 H281 109.470 3.000
CM3 O27 C28 H282 109.470 3.000
CM3 O27 C28 C29 109.470 3.000
CM3 H281 C28 H282 107.900 3.000
CM3 H281 C28 C29 109.470 3.000
CM3 H282 C28 C29 109.470 3.000
CM3 C28 C29 H291 109.470 3.000
CM3 C28 C29 H292 109.470 3.000
CM3 C28 C29 N30 109.470 3.000
CM3 H291 C29 H292 107.900 3.000
CM3 H291 C29 N30 109.470 3.000
CM3 H292 C29 N30 109.470 3.000
CM3 C29 N30 C35 109.470 3.000
CM3 C29 N30 C31 109.470 3.000
CM3 C35 N30 C31 109.470 3.000
CM3 N30 C35 H351 109.470 3.000
CM3 N30 C35 H352 109.470 3.000
CM3 N30 C35 C34 109.470 3.000
CM3 H351 C35 H352 107.900 3.000
CM3 H351 C35 C34 109.470 3.000
CM3 H352 C35 C34 109.470 3.000
CM3 C35 C34 H341 109.470 3.000
CM3 C35 C34 H342 109.470 3.000
CM3 C35 C34 C33 111.000 3.000
CM3 H341 C34 H342 107.900 3.000
CM3 H341 C34 C33 109.470 3.000
CM3 H342 C34 C33 109.470 3.000
CM3 C34 C33 H331 109.470 3.000
CM3 C34 C33 H332 109.470 3.000
CM3 C34 C33 C32 111.000 3.000
CM3 H331 C33 H332 107.900 3.000
CM3 H331 C33 C32 109.470 3.000
CM3 H332 C33 C32 109.470 3.000
CM3 C33 C32 H321 109.470 3.000
CM3 C33 C32 H322 109.470 3.000
CM3 C33 C32 C31 111.000 3.000
CM3 H321 C32 H322 107.900 3.000
CM3 H321 C32 C31 109.470 3.000
CM3 H322 C32 C31 109.470 3.000
CM3 C32 C31 H312 109.470 3.000
CM3 C32 C31 H311 109.470 3.000
CM3 C32 C31 N30 109.470 3.000
CM3 H312 C31 H311 107.900 3.000
CM3 H312 C31 N30 109.470 3.000
CM3 H311 C31 N30 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
CM3 CONST_1 F10 C9 C7 C6 180.000 0.000 0
CM3 var_1 C9 C7 O8 HO8 -89.966 20.000 1
CM3 CONST_2 C9 C7 C6 C5 0.000 0.000 0
CM3 CONST_3 C7 C6 C5 C4 0.000 0.000 0
CM3 CONST_4 F10 C9 C11 C12 0.000 0.000 0
CM3 CONST_5 C9 C11 C4 O3 180.000 0.000 0
CM3 CONST_6 C11 C4 C5 C6 0.000 0.000 0
CM3 var_2 C11 C4 O3 C2 30.000 20.000 1
CM3 var_3 C9 C11 C12 C1 180.000 20.000 1
CM3 var_4 C11 C12 C13 H131 -60.726 20.000 3
CM3 var_5 C11 C12 C1 C2 -30.000 20.000 3
CM3 var_6 C12 C1 C14 C20 145.162 20.000 1
CM3 CONST_7 C1 C14 C15 C16 180.000 0.000 0
CM3 CONST_8 C1 C14 C20 C19 180.000 0.000 0
CM3 CONST_9 C14 C20 C19 C17 0.000 0.000 0
CM3 CONST_10 C20 C19 C17 C16 0.000 0.000 0
CM3 var_7 C19 C17 O18 H18 89.933 20.000 1
CM3 CONST_11 C19 C17 C16 C15 0.000 0.000 0
CM3 CONST_12 C17 C16 C15 C14 0.000 0.000 0
CM3 var_8 C12 C1 C2 C21 180.000 20.000 3
CM3 var_9 C1 C2 O3 C4 -60.000 20.000 1
CM3 var_10 C1 C2 C21 C26 89.963 20.000 1
CM3 CONST_13 C2 C21 C22 C23 180.000 0.000 0
CM3 CONST_14 C2 C21 C26 C25 180.000 0.000 0
CM3 CONST_15 C21 C26 C25 C24 0.000 0.000 0
CM3 CONST_16 C26 C25 C24 O27 180.000 0.000 0
CM3 CONST_17 C25 C24 C23 C22 0.000 0.000 0
CM3 CONST_18 C24 C23 C22 C21 0.000 0.000 0
CM3 var_11 C25 C24 O27 C28 -179.992 20.000 1
CM3 var_12 C24 O27 C28 C29 179.976 20.000 1
CM3 var_13 O27 C28 C29 N30 60.005 20.000 3
CM3 var_14 C28 C29 N30 C35 -179.983 20.000 1
CM3 var_15 C29 N30 C31 C32 180.000 20.000 1
CM3 var_16 C29 N30 C35 C34 180.000 20.000 1
CM3 var_17 N30 C35 C34 C33 60.000 20.000 3
CM3 var_18 C35 C34 C33 C32 -60.000 20.000 3
CM3 var_19 C34 C33 C32 C31 60.000 20.000 3
CM3 var_20 C33 C32 C31 N30 -60.000 20.000 3
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
CM3 chir_01 C1 C2 C12 C14 positiv
CM3 chir_02 C2 C1 O3 C21 negativ
CM3 chir_03 C12 C1 C11 C13 negativ
CM3 chir_04 N30 C29 C31 C35 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
CM3 plan-1 C4 0.020
CM3 plan-1 O3 0.020
CM3 plan-1 C5 0.020
CM3 plan-1 C11 0.020
CM3 plan-1 C6 0.020
CM3 plan-1 C7 0.020
CM3 plan-1 C9 0.020
CM3 plan-1 H5 0.020
CM3 plan-1 H6 0.020
CM3 plan-1 O8 0.020
CM3 plan-1 F10 0.020
CM3 plan-1 C12 0.020
CM3 plan-2 C14 0.020
CM3 plan-2 C1 0.020
CM3 plan-2 C15 0.020
CM3 plan-2 C20 0.020
CM3 plan-2 C16 0.020
CM3 plan-2 C17 0.020
CM3 plan-2 C19 0.020
CM3 plan-2 H15 0.020
CM3 plan-2 H16 0.020
CM3 plan-2 O18 0.020
CM3 plan-2 H19 0.020
CM3 plan-2 H20 0.020
CM3 plan-3 C21 0.020
CM3 plan-3 C2 0.020
CM3 plan-3 C22 0.020
CM3 plan-3 C26 0.020
CM3 plan-3 C23 0.020
CM3 plan-3 C24 0.020
CM3 plan-3 C25 0.020
CM3 plan-3 H22 0.020
CM3 plan-3 H23 0.020
CM3 plan-3 O27 0.020
CM3 plan-3 H25 0.020
CM3 plan-3 H26 0.020
# ------------------------------------------------------
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