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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
3FC 3FC '"(1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUO' non-polymer 73 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3FC
#
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
3FC O32 O O 0.000 0.000 0.000 0.000
3FC C31 C C 0.000 -0.556 -0.058 -1.071
3FC C33 C C 0.000 0.183 0.307 -2.313
3FC N35 N NH1 0.000 1.470 0.701 -2.241
3FC H35 H H 0.000 1.934 0.749 -1.346
3FC N36 N N 0.000 2.164 1.044 -3.410
3FC C40 C C 0.000 2.636 0.179 -4.318
3FC O41 O O 0.000 2.504 -1.024 -4.219
3FC O39 O O2 0.000 3.261 0.762 -5.347
3FC C38 C CH2 0.000 3.250 2.208 -5.166
3FC H381 H H 0.000 2.715 2.719 -5.969
3FC H382 H H 0.000 4.258 2.619 -5.082
3FC C37 C CH2 0.000 2.498 2.411 -3.836
3FC H372 H H 0.000 1.580 2.988 -3.965
3FC H371 H H 0.000 3.123 2.888 -3.077
3FC O34 O O 0.000 -0.375 0.249 -3.390
3FC C5 C CH1 0.000 -1.994 -0.498 -1.152
3FC H5 H H 0.000 -2.112 -1.218 -1.974
3FC C4 C CH2 0.000 -2.887 0.718 -1.407
3FC H41 H H 0.000 -2.540 1.242 -2.300
3FC H42 H H 0.000 -2.836 1.391 -0.549
3FC C3 C CH2 0.000 -4.331 0.257 -1.612
3FC H31 H H 0.000 -4.676 -0.268 -0.719
3FC H32 H H 0.000 -4.379 -0.417 -2.470
3FC C2 C CH2 0.000 -5.224 1.473 -1.867
3FC H21A H H 0.000 -4.877 1.997 -2.760
3FC H22A H H 0.000 -5.174 2.147 -1.009
3FC C1 C CH3 0.000 -6.667 1.012 -2.073
3FC H13 H H 0.000 -6.717 0.358 -2.906
3FC H12 H H 0.000 -7.006 0.503 -1.207
3FC H11 H H 0.000 -7.288 1.853 -2.250
3FC N6 N NH1 0.000 -2.382 -1.132 0.110
3FC HN6 H H 0.000 -1.896 -0.898 0.964
3FC C7 C C 0.000 -3.389 -2.028 0.134
3FC O8 O O 0.000 -3.975 -2.310 -0.892
3FC O9 O O2 0.000 -3.746 -2.611 1.294
3FC C10 C CH1 0.000 -4.830 -3.575 1.319
3FC H10 H H 0.000 -5.555 -3.332 0.529
3FC C27 C CT 0.000 -4.270 -4.979 1.081
3FC C30 C CH3 0.000 -3.575 -5.028 -0.281
3FC H303 H H 0.000 -3.186 -5.999 -0.446
3FC H302 H H 0.000 -4.272 -4.794 -1.043
3FC H301 H H 0.000 -2.783 -4.324 -0.300
3FC C29 C CH3 0.000 -5.413 -5.995 1.108
3FC H293 H H 0.000 -5.025 -6.968 0.945
3FC H292 H H 0.000 -5.895 -5.962 2.051
3FC H291 H H 0.000 -6.111 -5.763 0.347
3FC C28 C CH3 0.000 -3.262 -5.318 2.181
3FC H283 H H 0.000 -2.872 -6.290 2.019
3FC H282 H H 0.000 -2.469 -4.614 2.165
3FC H281 H H 0.000 -3.742 -5.284 3.125
3FC C11 C CH2 0.000 -5.526 -3.527 2.681
3FC H111 H H 0.000 -4.788 -3.682 3.471
3FC H112 H H 0.000 -6.282 -4.313 2.731
3FC C12 C CR5 0.000 -6.183 -2.183 2.862
3FC O16 O O2 0.000 -5.620 -1.091 3.406
3FC C15 C CR5 0.000 -6.557 -0.122 3.368
3FC N14 N NRD5 0.000 -7.630 -0.639 2.817
3FC N13 N NRD5 0.000 -7.399 -1.868 2.513
3FC C17 C CR6 0.000 -6.404 1.265 3.857
3FC C22 C CR16 0.000 -5.200 1.677 4.431
3FC H22 H H 0.000 -4.376 0.980 4.524
3FC C21 C CR16 0.000 -5.062 2.975 4.880
3FC H21 H H 0.000 -4.126 3.299 5.317
3FC C20 C CR6 0.000 -6.117 3.863 4.773
3FC C23 C CT 0.000 -5.962 5.277 5.271
3FC F26 F F 0.000 -6.769 6.130 4.511
3FC F25 F F 0.000 -4.624 5.669 5.149
3FC F24 F F 0.000 -6.346 5.344 6.613
3FC C19 C CR16 0.000 -7.315 3.458 4.211
3FC H19 H H 0.000 -8.138 4.158 4.131
3FC C18 C CR16 0.000 -7.464 2.166 3.753
3FC H18 H H 0.000 -8.402 1.851 3.313
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
3FC O32 n/a C31 START
3FC C31 O32 C5 .
3FC C33 C31 O34 .
3FC N35 C33 N36 .
3FC H35 N35 . .
3FC N36 N35 C40 .
3FC C40 N36 O39 .
3FC O41 C40 . .
3FC O39 C40 C38 .
3FC C38 O39 C37 .
3FC H381 C38 . .
3FC H382 C38 . .
3FC C37 C38 H371 .
3FC H372 C37 . .
3FC H371 C37 . .
3FC O34 C33 . .
3FC C5 C31 N6 .
3FC H5 C5 . .
3FC C4 C5 C3 .
3FC H41 C4 . .
3FC H42 C4 . .
3FC C3 C4 C2 .
3FC H31 C3 . .
3FC H32 C3 . .
3FC C2 C3 C1 .
3FC H21A C2 . .
3FC H22A C2 . .
3FC C1 C2 H11 .
3FC H13 C1 . .
3FC H12 C1 . .
3FC H11 C1 . .
3FC N6 C5 C7 .
3FC HN6 N6 . .
3FC C7 N6 O9 .
3FC O8 C7 . .
3FC O9 C7 C10 .
3FC C10 O9 C11 .
3FC H10 C10 . .
3FC C27 C10 C28 .
3FC C30 C27 H301 .
3FC H303 C30 . .
3FC H302 C30 . .
3FC H301 C30 . .
3FC C29 C27 H291 .
3FC H293 C29 . .
3FC H292 C29 . .
3FC H291 C29 . .
3FC C28 C27 H281 .
3FC H283 C28 . .
3FC H282 C28 . .
3FC H281 C28 . .
3FC C11 C10 C12 .
3FC H111 C11 . .
3FC H112 C11 . .
3FC C12 C11 O16 .
3FC O16 C12 C15 .
3FC C15 O16 C17 .
3FC N14 C15 N13 .
3FC N13 N14 . .
3FC C17 C15 C22 .
3FC C22 C17 C21 .
3FC H22 C22 . .
3FC C21 C22 C20 .
3FC H21 C21 . .
3FC C20 C21 C19 .
3FC C23 C20 F24 .
3FC F26 C23 . .
3FC F25 C23 . .
3FC F24 C23 . .
3FC C19 C20 C18 .
3FC H19 C19 . .
3FC C18 C19 H18 .
3FC H18 C18 . END
3FC C12 N13 . ADD
3FC C17 C18 . ADD
3FC N36 C37 . 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
3FC C1 C2 single 1.513 0.020
3FC H11 C1 single 1.059 0.020
3FC H12 C1 single 1.059 0.020
3FC H13 C1 single 1.059 0.020
3FC C2 C3 single 1.524 0.020
3FC H21A C2 single 1.092 0.020
3FC H22A C2 single 1.092 0.020
3FC C3 C4 single 1.524 0.020
3FC H31 C3 single 1.092 0.020
3FC H32 C3 single 1.092 0.020
3FC C4 C5 single 1.524 0.020
3FC H41 C4 single 1.092 0.020
3FC H42 C4 single 1.092 0.020
3FC N6 C5 single 1.450 0.020
3FC C5 C31 single 1.500 0.020
3FC H5 C5 single 1.099 0.020
3FC C7 N6 single 1.330 0.020
3FC HN6 N6 single 1.010 0.020
3FC O8 C7 double 1.220 0.020
3FC O9 C7 single 1.454 0.020
3FC C10 O9 single 1.426 0.020
3FC C11 C10 single 1.524 0.020
3FC C27 C10 single 1.524 0.020
3FC H10 C10 single 1.099 0.020
3FC C12 C11 single 1.510 0.020
3FC H111 C11 single 1.092 0.020
3FC H112 C11 single 1.092 0.020
3FC C12 N13 double 1.350 0.020
3FC O16 C12 single 1.370 0.020
3FC N13 N14 single 1.404 0.020
3FC N14 C15 double 1.350 0.020
3FC C15 O16 single 1.370 0.020
3FC C17 C15 single 1.490 0.020
3FC C17 C18 double 1.390 0.020
3FC C22 C17 single 1.390 0.020
3FC C18 C19 single 1.390 0.020
3FC H18 C18 single 1.083 0.020
3FC C19 C20 double 1.390 0.020
3FC H19 C19 single 1.083 0.020
3FC C20 C21 single 1.390 0.020
3FC C23 C20 single 1.500 0.020
3FC C21 C22 double 1.390 0.020
3FC H21 C21 single 1.083 0.020
3FC H22 C22 single 1.083 0.020
3FC F24 C23 single 1.320 0.020
3FC F25 C23 single 1.320 0.020
3FC F26 C23 single 1.320 0.020
3FC C28 C27 single 1.524 0.020
3FC C29 C27 single 1.524 0.020
3FC C30 C27 single 1.524 0.020
3FC H281 C28 single 1.059 0.020
3FC H282 C28 single 1.059 0.020
3FC H283 C28 single 1.059 0.020
3FC H291 C29 single 1.059 0.020
3FC H292 C29 single 1.059 0.020
3FC H293 C29 single 1.059 0.020
3FC H301 C30 single 1.059 0.020
3FC H302 C30 single 1.059 0.020
3FC H303 C30 single 1.059 0.020
3FC O34 C33 double 1.220 0.020
3FC N35 C33 single 1.330 0.020
3FC C33 C31 single 1.460 0.020
3FC N36 N35 single 1.320 0.020
3FC H35 N35 single 1.010 0.020
3FC N36 C37 single 1.455 0.020
3FC C40 N36 single 1.330 0.020
3FC C37 C38 single 1.524 0.020
3FC H371 C37 single 1.092 0.020
3FC H372 C37 single 1.092 0.020
3FC C38 O39 single 1.426 0.020
3FC H381 C38 single 1.092 0.020
3FC H382 C38 single 1.092 0.020
3FC O39 C40 single 1.454 0.020
3FC O41 C40 double 1.220 0.020
3FC C31 O32 double 1.220 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
3FC O32 C31 C33 120.500 3.000
3FC O32 C31 C5 120.500 3.000
3FC C33 C31 C5 120.000 3.000
3FC C31 C33 N35 120.000 3.000
3FC C31 C33 O34 120.500 3.000
3FC N35 C33 O34 123.000 3.000
3FC C33 N35 H35 120.000 3.000
3FC C33 N35 N36 120.000 3.000
3FC H35 N35 N36 120.000 3.000
3FC N35 N36 C40 120.000 3.000
3FC N35 N36 C37 120.000 3.000
3FC C40 N36 C37 127.000 3.000
3FC N36 C40 O41 123.000 3.000
3FC N36 C40 O39 120.000 3.000
3FC O41 C40 O39 119.000 3.000
3FC C40 O39 C38 120.000 3.000
3FC O39 C38 H381 109.470 3.000
3FC O39 C38 H382 109.470 3.000
3FC O39 C38 C37 109.470 3.000
3FC H381 C38 H382 107.900 3.000
3FC H381 C38 C37 109.470 3.000
3FC H382 C38 C37 109.470 3.000
3FC C38 C37 H372 109.470 3.000
3FC C38 C37 H371 109.470 3.000
3FC C38 C37 N36 105.000 3.000
3FC H372 C37 H371 107.900 3.000
3FC H372 C37 N36 109.470 3.000
3FC H371 C37 N36 109.470 3.000
3FC C31 C5 H5 108.810 3.000
3FC C31 C5 C4 109.470 3.000
3FC C31 C5 N6 111.600 3.000
3FC H5 C5 C4 108.340 3.000
3FC H5 C5 N6 108.550 3.000
3FC C4 C5 N6 110.000 3.000
3FC C5 C4 H41 109.470 3.000
3FC C5 C4 H42 109.470 3.000
3FC C5 C4 C3 111.000 3.000
3FC H41 C4 H42 107.900 3.000
3FC H41 C4 C3 109.470 3.000
3FC H42 C4 C3 109.470 3.000
3FC C4 C3 H31 109.470 3.000
3FC C4 C3 H32 109.470 3.000
3FC C4 C3 C2 111.000 3.000
3FC H31 C3 H32 107.900 3.000
3FC H31 C3 C2 109.470 3.000
3FC H32 C3 C2 109.470 3.000
3FC C3 C2 H21A 109.470 3.000
3FC C3 C2 H22A 109.470 3.000
3FC C3 C2 C1 111.000 3.000
3FC H21A C2 H22A 107.900 3.000
3FC H21A C2 C1 109.470 3.000
3FC H22A C2 C1 109.470 3.000
3FC C2 C1 H13 109.470 3.000
3FC C2 C1 H12 109.470 3.000
3FC C2 C1 H11 109.470 3.000
3FC H13 C1 H12 109.470 3.000
3FC H13 C1 H11 109.470 3.000
3FC H12 C1 H11 109.470 3.000
3FC C5 N6 HN6 118.500 3.000
3FC C5 N6 C7 121.500 3.000
3FC HN6 N6 C7 120.000 3.000
3FC N6 C7 O8 123.000 3.000
3FC N6 C7 O9 118.000 3.000
3FC O8 C7 O9 119.000 3.000
3FC C7 O9 C10 111.800 3.000
3FC O9 C10 H10 109.470 3.000
3FC O9 C10 C27 109.470 3.000
3FC O9 C10 C11 109.470 3.000
3FC H10 C10 C27 108.340 3.000
3FC H10 C10 C11 108.340 3.000
3FC C27 C10 C11 111.000 3.000
3FC C10 C27 C30 111.000 3.000
3FC C10 C27 C29 111.000 3.000
3FC C10 C27 C28 111.000 3.000
3FC C30 C27 C29 111.000 3.000
3FC C30 C27 C28 111.000 3.000
3FC C29 C27 C28 111.000 3.000
3FC C27 C30 H303 109.470 3.000
3FC C27 C30 H302 109.470 3.000
3FC C27 C30 H301 109.470 3.000
3FC H303 C30 H302 109.470 3.000
3FC H303 C30 H301 109.470 3.000
3FC H302 C30 H301 109.470 3.000
3FC C27 C29 H293 109.470 3.000
3FC C27 C29 H292 109.470 3.000
3FC C27 C29 H291 109.470 3.000
3FC H293 C29 H292 109.470 3.000
3FC H293 C29 H291 109.470 3.000
3FC H292 C29 H291 109.470 3.000
3FC C27 C28 H283 109.470 3.000
3FC C27 C28 H282 109.470 3.000
3FC C27 C28 H281 109.470 3.000
3FC H283 C28 H282 109.470 3.000
3FC H283 C28 H281 109.470 3.000
3FC H282 C28 H281 109.470 3.000
3FC C10 C11 H111 109.470 3.000
3FC C10 C11 H112 109.470 3.000
3FC C10 C11 C12 109.470 3.000
3FC H111 C11 H112 107.900 3.000
3FC H111 C11 C12 109.470 3.000
3FC H112 C11 C12 109.470 3.000
3FC C11 C12 O16 126.000 3.000
3FC C11 C12 N13 126.000 3.000
3FC O16 C12 N13 108.000 3.000
3FC C12 O16 C15 108.000 3.000
3FC O16 C15 N14 108.000 3.000
3FC O16 C15 C17 126.000 3.000
3FC N14 C15 C17 126.000 3.000
3FC C15 N14 N13 108.000 3.000
3FC N14 N13 C12 108.000 3.000
3FC C15 C17 C22 120.000 3.000
3FC C15 C17 C18 120.000 3.000
3FC C22 C17 C18 120.000 3.000
3FC C17 C22 H22 120.000 3.000
3FC C17 C22 C21 120.000 3.000
3FC H22 C22 C21 120.000 3.000
3FC C22 C21 H21 120.000 3.000
3FC C22 C21 C20 120.000 3.000
3FC H21 C21 C20 120.000 3.000
3FC C21 C20 C23 120.000 3.000
3FC C21 C20 C19 120.000 3.000
3FC C23 C20 C19 120.000 3.000
3FC C20 C23 F26 109.470 3.000
3FC C20 C23 F25 109.470 3.000
3FC C20 C23 F24 109.470 3.000
3FC F26 C23 F25 109.470 3.000
3FC F26 C23 F24 109.470 3.000
3FC F25 C23 F24 109.470 3.000
3FC C20 C19 H19 120.000 3.000
3FC C20 C19 C18 120.000 3.000
3FC H19 C19 C18 120.000 3.000
3FC C19 C18 H18 120.000 3.000
3FC C19 C18 C17 120.000 3.000
3FC H18 C18 C17 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
3FC var_1 O32 C31 C33 O34 179.989 20.000 1
3FC CONST_1 C31 C33 N35 N36 180.000 0.000 0
3FC var_2 C33 N35 N36 C40 -75.274 20.000 1
3FC var_3 N35 N36 C37 C38 180.000 20.000 1
3FC CONST_2 N35 N36 C40 O39 180.000 0.000 0
3FC var_4 N36 C40 O39 C38 0.000 20.000 1
3FC var_5 C40 O39 C38 C37 0.000 20.000 1
3FC var_6 O39 C38 C37 N36 0.000 20.000 3
3FC var_7 O32 C31 C5 N6 -14.994 20.000 3
3FC var_8 C31 C5 C4 C3 175.007 20.000 3
3FC var_9 C5 C4 C3 C2 180.000 20.000 3
3FC var_10 C4 C3 C2 C1 179.991 20.000 3
3FC var_11 C3 C2 C1 H11 -179.978 20.000 3
3FC var_12 C31 C5 N6 C7 -154.970 20.000 3
3FC CONST_3 C5 N6 C7 O9 180.000 0.000 0
3FC var_13 N6 C7 O9 C10 179.983 20.000 1
3FC var_14 C7 O9 C10 C11 -150.039 20.000 1
3FC var_15 O9 C10 C27 C28 60.006 20.000 1
3FC var_16 C10 C27 C30 H301 59.947 20.000 1
3FC var_17 C10 C27 C29 H291 60.082 20.000 1
3FC var_18 C10 C27 C28 H281 60.010 20.000 1
3FC var_19 O9 C10 C11 C12 64.968 20.000 3
3FC var_20 C10 C11 C12 O16 -89.932 20.000 2
3FC CONST_4 C11 C12 N13 N14 180.000 0.000 0
3FC CONST_5 C11 C12 O16 C15 180.000 0.000 0
3FC CONST_6 C12 O16 C15 C17 180.000 0.000 0
3FC CONST_7 O16 C15 N14 N13 0.000 0.000 0
3FC CONST_8 C15 N14 N13 C12 0.000 0.000 0
3FC var_21 O16 C15 C17 C22 -0.323 20.000 1
3FC CONST_9 C15 C17 C18 C19 180.000 0.000 0
3FC CONST_10 C15 C17 C22 C21 180.000 0.000 0
3FC CONST_11 C17 C22 C21 C20 0.000 0.000 0
3FC CONST_12 C22 C21 C20 C19 0.000 0.000 0
3FC var_22 C21 C20 C23 F24 -90.007 20.000 1
3FC CONST_13 C21 C20 C19 C18 0.000 0.000 0
3FC CONST_14 C20 C19 C18 C17 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
3FC chir_01 C5 C4 N6 C31 positiv
3FC chir_02 C10 O9 C11 C27 positiv
3FC chir_03 C23 C20 F24 F25 negativ
3FC chir_04 C27 C10 C28 C29 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
3FC plan-1 N6 0.020
3FC plan-1 C5 0.020
3FC plan-1 C7 0.020
3FC plan-1 HN6 0.020
3FC plan-2 C7 0.020
3FC plan-2 N6 0.020
3FC plan-2 O8 0.020
3FC plan-2 O9 0.020
3FC plan-2 HN6 0.020
3FC plan-3 C12 0.020
3FC plan-3 C11 0.020
3FC plan-3 N13 0.020
3FC plan-3 O16 0.020
3FC plan-3 N14 0.020
3FC plan-3 C15 0.020
3FC plan-3 C17 0.020
3FC plan-4 C17 0.020
3FC plan-4 C15 0.020
3FC plan-4 C18 0.020
3FC plan-4 C22 0.020
3FC plan-4 C19 0.020
3FC plan-4 C20 0.020
3FC plan-4 C21 0.020
3FC plan-4 H18 0.020
3FC plan-4 H19 0.020
3FC plan-4 C23 0.020
3FC plan-4 H21 0.020
3FC plan-4 H22 0.020
3FC plan-5 C33 0.020
3FC plan-5 O34 0.020
3FC plan-5 N35 0.020
3FC plan-5 C31 0.020
3FC plan-5 H35 0.020
3FC plan-6 N35 0.020
3FC plan-6 C33 0.020
3FC plan-6 N36 0.020
3FC plan-6 H35 0.020
3FC plan-7 N36 0.020
3FC plan-7 N35 0.020
3FC plan-7 C37 0.020
3FC plan-7 C40 0.020
3FC plan-7 H35 0.020
3FC plan-8 C40 0.020
3FC plan-8 N36 0.020
3FC plan-8 O39 0.020
3FC plan-8 O41 0.020
3FC plan-9 C31 0.020
3FC plan-9 C5 0.020
3FC plan-9 C33 0.020
3FC plan-9 O32 0.020
# ------------------------------------------------------
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