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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
TUX TUX '1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYD' non-polymer 71 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TUX
#
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
TUX OYH O O 0.000 0.000 0.000 0.000
TUX CYH C C 0.000 -0.901 0.577 -0.569
TUX NXH N NH1 0.000 -0.725 1.025 -1.828
TUX HNH1 H H 0.000 -1.475 1.507 -2.302
TUX OXH O OH1 0.000 0.511 0.820 -2.487
TUX HOH1 H H 0.000 0.645 1.140 -3.394
TUX CZH C CH2 0.000 -2.217 0.794 0.131
TUX HZH2 H H 0.000 -3.015 0.310 -0.436
TUX HZH3 H H 0.000 -2.419 1.865 0.199
TUX C2G C CH1 0.000 -2.153 0.196 1.538
TUX H2G H H 0.000 -1.946 -0.882 1.469
TUX C1G C CH2 0.000 -1.042 0.880 2.337
TUX H1G1 H H 0.000 -1.263 1.946 2.421
TUX H1G2 H H 0.000 -0.091 0.747 1.818
TUX O5G O O2 0.000 -0.960 0.306 3.639
TUX C5G C CH1 0.000 -2.152 0.654 4.341
TUX H5G H H 0.000 -2.297 1.743 4.293
TUX C6G C CH2 0.000 -2.026 0.223 5.803
TUX H6G2 H H 0.000 -1.881 -0.858 5.852
TUX H6G3 H H 0.000 -2.939 0.491 6.340
TUX O6G O OH1 0.000 -0.910 0.883 6.401
TUX HOG6 H H 0.000 -0.832 0.609 7.325
TUX C4G C CH1 0.000 -3.356 -0.045 3.706
TUX H4G H H 0.000 -3.203 -1.133 3.733
TUX O4G O OH1 0.000 -4.541 0.288 4.432
TUX HOG4 H H 0.000 -4.448 0.000 5.350
TUX C3G C CH1 0.000 -3.491 0.415 2.250
TUX H3G H H 0.000 -3.723 1.489 2.240
TUX O3G O O2 -0.500 -4.615 -0.326 1.590
TUX C1A C C 0.000 -5.798 0.080 1.601
TUX O1A O O -0.500 -6.088 1.150 2.182
TUX C2A C CH2 0.000 -6.876 -0.721 0.915
TUX H2A2 H H 0.000 -6.931 -1.715 1.365
TUX H2A3 H H 0.000 -6.638 -0.815 -0.146
TUX C3A C CH2 0.000 -8.219 -0.011 1.077
TUX H3A3 H H 0.000 -8.160 0.983 0.628
TUX H3A2 H H 0.000 -8.454 0.084 2.139
TUX C4A C CH2 0.000 -9.313 -0.822 0.381
TUX H4A2 H H 0.000 -9.369 -1.816 0.830
TUX H4A3 H H 0.000 -9.074 -0.917 -0.681
TUX C5A C CH2 0.000 -10.657 -0.112 0.541
TUX H5A3 H H 0.000 -10.598 0.882 0.092
TUX H5A2 H H 0.000 -10.893 -0.017 1.603
TUX C6A C CH2 0.000 -11.751 -0.923 -0.155
TUX H6A2 H H 0.000 -11.806 -1.917 0.294
TUX H6A3 H H 0.000 -11.513 -1.018 -1.216
TUX C7A C CH2 0.000 -13.097 -0.214 0.006
TUX H7A3 H H 0.000 -13.039 0.780 -0.443
TUX H7A2 H H 0.000 -13.332 -0.119 1.068
TUX C8A C CH2 0.000 -14.189 -1.026 -0.690
TUX H8A2 H H 0.000 -14.245 -2.019 -0.239
TUX H8A3 H H 0.000 -13.951 -1.121 -1.751
TUX C9A C CH2 0.000 -15.535 -0.315 -0.530
TUX H9A3 H H 0.000 -15.476 0.679 -0.979
TUX H9A2 H H 0.000 -15.771 -0.219 0.532
TUX CAA C CH2 0.000 -16.628 -1.127 -1.225
TUX HAA2 H H 0.000 -16.683 -2.121 -0.776
TUX HAA3 H H 0.000 -16.389 -1.222 -2.287
TUX CBA C CH2 0.000 -17.973 -0.417 -1.064
TUX HBA3 H H 0.000 -17.914 0.577 -1.513
TUX HBA2 H H 0.000 -18.208 -0.323 -0.002
TUX CCA C CH2 0.000 -19.067 -1.229 -1.760
TUX HCA2 H H 0.000 -19.123 -2.222 -1.310
TUX HCA3 H H 0.000 -18.828 -1.324 -2.821
TUX CDA C CH2 0.000 -20.411 -0.519 -1.600
TUX HDA3 H H 0.000 -20.352 0.475 -2.049
TUX HDA2 H H 0.000 -20.647 -0.423 -0.538
TUX CEA C CH3 0.000 -21.505 -1.330 -2.296
TUX HEA3 H H 0.000 -21.279 -1.423 -3.327
TUX HEA2 H H 0.000 -21.563 -2.296 -1.862
TUX HEA1 H H 0.000 -22.438 -0.839 -2.185
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
TUX OYH n/a CYH START
TUX CYH OYH CZH .
TUX NXH CYH OXH .
TUX HNH1 NXH . .
TUX OXH NXH HOH1 .
TUX HOH1 OXH . .
TUX CZH CYH C2G .
TUX HZH2 CZH . .
TUX HZH3 CZH . .
TUX C2G CZH C3G .
TUX H2G C2G . .
TUX C1G C2G O5G .
TUX H1G1 C1G . .
TUX H1G2 C1G . .
TUX O5G C1G C5G .
TUX C5G O5G C4G .
TUX H5G C5G . .
TUX C6G C5G O6G .
TUX H6G2 C6G . .
TUX H6G3 C6G . .
TUX O6G C6G HOG6 .
TUX HOG6 O6G . .
TUX C4G C5G O4G .
TUX H4G C4G . .
TUX O4G C4G HOG4 .
TUX HOG4 O4G . .
TUX C3G C2G O3G .
TUX H3G C3G . .
TUX O3G C3G C1A .
TUX C1A O3G C2A .
TUX O1A C1A . .
TUX C2A C1A C3A .
TUX H2A2 C2A . .
TUX H2A3 C2A . .
TUX C3A C2A C4A .
TUX H3A3 C3A . .
TUX H3A2 C3A . .
TUX C4A C3A C5A .
TUX H4A2 C4A . .
TUX H4A3 C4A . .
TUX C5A C4A C6A .
TUX H5A3 C5A . .
TUX H5A2 C5A . .
TUX C6A C5A C7A .
TUX H6A2 C6A . .
TUX H6A3 C6A . .
TUX C7A C6A C8A .
TUX H7A3 C7A . .
TUX H7A2 C7A . .
TUX C8A C7A C9A .
TUX H8A2 C8A . .
TUX H8A3 C8A . .
TUX C9A C8A CAA .
TUX H9A3 C9A . .
TUX H9A2 C9A . .
TUX CAA C9A CBA .
TUX HAA2 CAA . .
TUX HAA3 CAA . .
TUX CBA CAA CCA .
TUX HBA3 CBA . .
TUX HBA2 CBA . .
TUX CCA CBA CDA .
TUX HCA2 CCA . .
TUX HCA3 CCA . .
TUX CDA CCA CEA .
TUX HDA3 CDA . .
TUX HDA2 CDA . .
TUX CEA CDA HEA1 .
TUX HEA3 CEA . .
TUX HEA2 CEA . .
TUX HEA1 CEA . END
TUX C3G C4G . 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
TUX C3G C4G single 1.524 0.020
TUX C3G C2G single 1.524 0.020
TUX O3G C3G single 1.426 0.020
TUX H3G C3G single 1.099 0.020
TUX C4G C5G single 1.524 0.020
TUX O4G C4G single 1.432 0.020
TUX H4G C4G single 1.099 0.020
TUX C5G O5G single 1.426 0.020
TUX C6G C5G single 1.524 0.020
TUX H5G C5G single 1.099 0.020
TUX C1G C2G single 1.524 0.020
TUX C2G CZH single 1.524 0.020
TUX H2G C2G single 1.099 0.020
TUX O5G C1G single 1.426 0.020
TUX H1G1 C1G single 1.092 0.020
TUX H1G2 C1G single 1.092 0.020
TUX C1A O3G deloc 1.454 0.020
TUX O1A C1A deloc 1.220 0.020
TUX C2A C1A single 1.510 0.020
TUX C3A C2A single 1.524 0.020
TUX H2A2 C2A single 1.092 0.020
TUX H2A3 C2A single 1.092 0.020
TUX C4A C3A single 1.524 0.020
TUX H3A3 C3A single 1.092 0.020
TUX H3A2 C3A single 1.092 0.020
TUX C5A C4A single 1.524 0.020
TUX H4A2 C4A single 1.092 0.020
TUX H4A3 C4A single 1.092 0.020
TUX C6A C5A single 1.524 0.020
TUX H5A3 C5A single 1.092 0.020
TUX H5A2 C5A single 1.092 0.020
TUX C7A C6A single 1.524 0.020
TUX H6A2 C6A single 1.092 0.020
TUX H6A3 C6A single 1.092 0.020
TUX C8A C7A single 1.524 0.020
TUX H7A3 C7A single 1.092 0.020
TUX H7A2 C7A single 1.092 0.020
TUX C9A C8A single 1.524 0.020
TUX H8A2 C8A single 1.092 0.020
TUX H8A3 C8A single 1.092 0.020
TUX CAA C9A single 1.524 0.020
TUX H9A3 C9A single 1.092 0.020
TUX H9A2 C9A single 1.092 0.020
TUX CBA CAA single 1.524 0.020
TUX HAA2 CAA single 1.092 0.020
TUX HAA3 CAA single 1.092 0.020
TUX CCA CBA single 1.524 0.020
TUX HBA3 CBA single 1.092 0.020
TUX HBA2 CBA single 1.092 0.020
TUX CDA CCA single 1.524 0.020
TUX HCA2 CCA single 1.092 0.020
TUX HCA3 CCA single 1.092 0.020
TUX CEA CDA single 1.513 0.020
TUX HDA3 CDA single 1.092 0.020
TUX HDA2 CDA single 1.092 0.020
TUX HEA1 CEA single 1.059 0.020
TUX HEA2 CEA single 1.059 0.020
TUX HEA3 CEA single 1.059 0.020
TUX CZH CYH single 1.510 0.020
TUX HZH2 CZH single 1.092 0.020
TUX HZH3 CZH single 1.092 0.020
TUX CYH OYH double 1.220 0.020
TUX NXH CYH single 1.330 0.020
TUX OXH NXH single 1.392 0.020
TUX HNH1 NXH single 1.010 0.020
TUX HOH1 OXH single 0.967 0.020
TUX HOG4 O4G single 0.967 0.020
TUX O6G C6G single 1.432 0.020
TUX H6G2 C6G single 1.092 0.020
TUX H6G3 C6G single 1.092 0.020
TUX HOG6 O6G single 0.967 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
TUX OYH CYH NXH 123.000 3.000
TUX OYH CYH CZH 120.500 3.000
TUX NXH CYH CZH 116.500 3.000
TUX CYH NXH HNH1 120.000 3.000
TUX CYH NXH OXH 120.000 3.000
TUX HNH1 NXH OXH 120.200 3.000
TUX NXH OXH HOH1 120.000 3.000
TUX CYH CZH HZH2 109.470 3.000
TUX CYH CZH HZH3 109.470 3.000
TUX CYH CZH C2G 109.470 3.000
TUX HZH2 CZH HZH3 107.900 3.000
TUX HZH2 CZH C2G 109.470 3.000
TUX HZH3 CZH C2G 109.470 3.000
TUX CZH C2G H2G 108.340 3.000
TUX CZH C2G C1G 109.470 3.000
TUX CZH C2G C3G 111.000 3.000
TUX H2G C2G C1G 108.340 3.000
TUX H2G C2G C3G 108.340 3.000
TUX C1G C2G C3G 111.000 3.000
TUX C2G C1G H1G1 109.470 3.000
TUX C2G C1G H1G2 109.470 3.000
TUX C2G C1G O5G 109.470 3.000
TUX H1G1 C1G H1G2 107.900 3.000
TUX H1G1 C1G O5G 109.470 3.000
TUX H1G2 C1G O5G 109.470 3.000
TUX C1G O5G C5G 111.800 3.000
TUX O5G C5G H5G 109.470 3.000
TUX O5G C5G C6G 109.470 3.000
TUX O5G C5G C4G 109.470 3.000
TUX H5G C5G C6G 108.340 3.000
TUX H5G C5G C4G 108.340 3.000
TUX C6G C5G C4G 111.000 3.000
TUX C5G C6G H6G2 109.470 3.000
TUX C5G C6G H6G3 109.470 3.000
TUX C5G C6G O6G 109.470 3.000
TUX H6G2 C6G H6G3 107.900 3.000
TUX H6G2 C6G O6G 109.470 3.000
TUX H6G3 C6G O6G 109.470 3.000
TUX C6G O6G HOG6 109.470 3.000
TUX C5G C4G H4G 108.340 3.000
TUX C5G C4G O4G 109.470 3.000
TUX C5G C4G C3G 111.000 3.000
TUX H4G C4G O4G 109.470 3.000
TUX H4G C4G C3G 108.340 3.000
TUX O4G C4G C3G 109.470 3.000
TUX C4G O4G HOG4 109.470 3.000
TUX C2G C3G H3G 108.340 3.000
TUX C2G C3G O3G 109.470 3.000
TUX C2G C3G C4G 111.000 3.000
TUX H3G C3G O3G 109.470 3.000
TUX H3G C3G C4G 108.340 3.000
TUX O3G C3G C4G 109.470 3.000
TUX C3G O3G C1A 111.800 3.000
TUX O3G C1A O1A 119.000 3.000
TUX O3G C1A C2A 120.000 3.000
TUX O1A C1A C2A 120.500 3.000
TUX C1A C2A H2A2 109.470 3.000
TUX C1A C2A H2A3 109.470 3.000
TUX C1A C2A C3A 109.470 3.000
TUX H2A2 C2A H2A3 107.900 3.000
TUX H2A2 C2A C3A 109.470 3.000
TUX H2A3 C2A C3A 109.470 3.000
TUX C2A C3A H3A3 109.470 3.000
TUX C2A C3A H3A2 109.470 3.000
TUX C2A C3A C4A 111.000 3.000
TUX H3A3 C3A H3A2 107.900 3.000
TUX H3A3 C3A C4A 109.470 3.000
TUX H3A2 C3A C4A 109.470 3.000
TUX C3A C4A H4A2 109.470 3.000
TUX C3A C4A H4A3 109.470 3.000
TUX C3A C4A C5A 111.000 3.000
TUX H4A2 C4A H4A3 107.900 3.000
TUX H4A2 C4A C5A 109.470 3.000
TUX H4A3 C4A C5A 109.470 3.000
TUX C4A C5A H5A3 109.470 3.000
TUX C4A C5A H5A2 109.470 3.000
TUX C4A C5A C6A 111.000 3.000
TUX H5A3 C5A H5A2 107.900 3.000
TUX H5A3 C5A C6A 109.470 3.000
TUX H5A2 C5A C6A 109.470 3.000
TUX C5A C6A H6A2 109.470 3.000
TUX C5A C6A H6A3 109.470 3.000
TUX C5A C6A C7A 111.000 3.000
TUX H6A2 C6A H6A3 107.900 3.000
TUX H6A2 C6A C7A 109.470 3.000
TUX H6A3 C6A C7A 109.470 3.000
TUX C6A C7A H7A3 109.470 3.000
TUX C6A C7A H7A2 109.470 3.000
TUX C6A C7A C8A 111.000 3.000
TUX H7A3 C7A H7A2 107.900 3.000
TUX H7A3 C7A C8A 109.470 3.000
TUX H7A2 C7A C8A 109.470 3.000
TUX C7A C8A H8A2 109.470 3.000
TUX C7A C8A H8A3 109.470 3.000
TUX C7A C8A C9A 111.000 3.000
TUX H8A2 C8A H8A3 107.900 3.000
TUX H8A2 C8A C9A 109.470 3.000
TUX H8A3 C8A C9A 109.470 3.000
TUX C8A C9A H9A3 109.470 3.000
TUX C8A C9A H9A2 109.470 3.000
TUX C8A C9A CAA 111.000 3.000
TUX H9A3 C9A H9A2 107.900 3.000
TUX H9A3 C9A CAA 109.470 3.000
TUX H9A2 C9A CAA 109.470 3.000
TUX C9A CAA HAA2 109.470 3.000
TUX C9A CAA HAA3 109.470 3.000
TUX C9A CAA CBA 111.000 3.000
TUX HAA2 CAA HAA3 107.900 3.000
TUX HAA2 CAA CBA 109.470 3.000
TUX HAA3 CAA CBA 109.470 3.000
TUX CAA CBA HBA3 109.470 3.000
TUX CAA CBA HBA2 109.470 3.000
TUX CAA CBA CCA 111.000 3.000
TUX HBA3 CBA HBA2 107.900 3.000
TUX HBA3 CBA CCA 109.470 3.000
TUX HBA2 CBA CCA 109.470 3.000
TUX CBA CCA HCA2 109.470 3.000
TUX CBA CCA HCA3 109.470 3.000
TUX CBA CCA CDA 111.000 3.000
TUX HCA2 CCA HCA3 107.900 3.000
TUX HCA2 CCA CDA 109.470 3.000
TUX HCA3 CCA CDA 109.470 3.000
TUX CCA CDA HDA3 109.470 3.000
TUX CCA CDA HDA2 109.470 3.000
TUX CCA CDA CEA 111.000 3.000
TUX HDA3 CDA HDA2 107.900 3.000
TUX HDA3 CDA CEA 109.470 3.000
TUX HDA2 CDA CEA 109.470 3.000
TUX CDA CEA HEA3 109.470 3.000
TUX CDA CEA HEA2 109.470 3.000
TUX CDA CEA HEA1 109.470 3.000
TUX HEA3 CEA HEA2 109.470 3.000
TUX HEA3 CEA HEA1 109.470 3.000
TUX HEA2 CEA HEA1 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
TUX CONST_1 OYH CYH NXH OXH 0.000 0.000 0
TUX var_1 CYH NXH OXH HOH1 179.977 20.000 1
TUX var_2 OYH CYH CZH C2G -0.040 20.000 3
TUX var_3 CYH CZH C2G C3G -179.950 20.000 3
TUX var_4 CZH C2G C1G O5G 180.000 20.000 3
TUX var_5 C2G C1G O5G C5G -60.000 20.000 1
TUX var_6 C1G O5G C5G C4G 60.000 20.000 1
TUX var_7 O5G C5G C6G O6G 59.894 20.000 3
TUX var_8 C5G C6G O6G HOG6 -179.961 20.000 1
TUX var_9 O5G C5G C4G O4G 180.000 20.000 3
TUX var_10 C5G C4G O4G HOG4 -59.908 20.000 1
TUX var_11 CZH C2G C3G O3G 60.000 20.000 3
TUX var_12 C2G C3G C4G C5G 60.000 20.000 3
TUX var_13 C2G C3G O3G C1A -149.790 20.000 1
TUX var_14 C3G O3G C1A C2A -179.969 20.000 1
TUX var_15 O3G C1A C2A C3A -179.991 20.000 3
TUX var_16 C1A C2A C3A C4A 179.991 20.000 3
TUX var_17 C2A C3A C4A C5A -179.967 20.000 3
TUX var_18 C3A C4A C5A C6A 180.000 20.000 3
TUX var_19 C4A C5A C6A C7A 179.964 20.000 3
TUX var_20 C5A C6A C7A C8A -179.982 20.000 3
TUX var_21 C6A C7A C8A C9A -179.946 20.000 3
TUX var_22 C7A C8A C9A CAA 180.000 20.000 3
TUX var_23 C8A C9A CAA CBA 179.946 20.000 3
TUX var_24 C9A CAA CBA CCA 179.982 20.000 3
TUX var_25 CAA CBA CCA CDA -179.964 20.000 3
TUX var_26 CBA CCA CDA CEA 180.000 20.000 3
TUX var_27 CCA CDA CEA HEA1 179.945 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
TUX chir_01 C3G C4G C2G O3G negativ
TUX chir_02 C4G C3G C5G O4G negativ
TUX chir_03 C5G C4G O5G C6G positiv
TUX chir_04 C2G C3G C1G CZH 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
TUX plan-1 C1A 0.020
TUX plan-1 O3G 0.020
TUX plan-1 O1A 0.020
TUX plan-1 C2A 0.020
TUX plan-2 CYH 0.020
TUX plan-2 CZH 0.020
TUX plan-2 OYH 0.020
TUX plan-2 NXH 0.020
TUX plan-2 HNH1 0.020
TUX plan-3 NXH 0.020
TUX plan-3 CYH 0.020
TUX plan-3 OXH 0.020
TUX plan-3 HNH1 0.020
# ------------------------------------------------------
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