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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
GTA GTA 'P1-7-METHYLGUANOSINE-P3-ADENOSINE-5'' non-polymer 78 51 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GTA
#
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
GTA O31 O OP -0.500 0.000 0.000 0.000
GTA P3 P P 0.000 -0.022 0.711 1.301
GTA O32 O OP -0.500 0.747 1.974 1.188
GTA O33 O O2 0.000 0.641 -0.221 2.434
GTA C5B C CH2 0.000 1.943 -0.578 1.965
GTA H5B1 H H 0.000 2.535 0.327 1.812
GTA H5B2 H H 0.000 1.854 -1.118 1.021
GTA C4B C CH1 0.000 2.631 -1.469 3.002
GTA H4B H H 0.000 2.633 -0.971 3.981
GTA C3B C CH1 0.000 4.078 -1.764 2.561
GTA H3B H H 0.000 4.279 -1.313 1.579
GTA O3B O OH1 0.000 5.011 -1.285 3.532
GTA HO3B H H 0.000 5.907 -1.532 3.266
GTA C2B C CH1 0.000 4.136 -3.311 2.469
GTA H2B H H 0.000 3.986 -3.648 1.434
GTA O2B O OH1 0.000 5.370 -3.806 2.992
GTA HO2B H H 0.000 6.097 -3.530 2.418
GTA C1B C CH1 0.000 2.945 -3.735 3.367
GTA H1B H H 0.000 3.234 -3.716 4.427
GTA N9C N NR5 0.000 2.457 -5.063 2.988
GTA C4C C CR56 0.000 2.902 -6.263 3.482
GTA N3C N NRD6 0.000 3.812 -6.628 4.380
GTA C2C C CR16 0.000 4.012 -7.901 4.653
GTA H2C H H 0.000 4.764 -8.165 5.386
GTA N1C N NRD6 0.000 3.330 -8.867 4.066
GTA C6C C CR6 0.000 2.396 -8.598 3.159
GTA N6C N NH2 0.000 1.687 -9.618 2.549
GTA HN62 H H 0.000 1.871 -10.588 2.786
GTA HN61 H H 0.000 0.974 -9.407 1.857
GTA C5C C CR56 0.000 2.146 -7.254 2.834
GTA N7C N NRD5 0.000 1.300 -6.620 1.987
GTA C8C C CR15 0.000 1.481 -5.334 2.076
GTA H8C H H 0.000 0.935 -4.589 1.510
GTA O4B O O2 0.000 1.945 -2.730 3.095
GTA O23 O O2 0.000 -1.544 1.045 1.704
GTA P2 P P 0.000 -2.295 1.495 0.353
GTA O22 O OP -0.500 -1.875 2.870 -0.011
GTA O21 O OP -0.500 -1.941 0.563 -0.744
GTA O13 O O2 0.000 -3.888 1.465 0.588
GTA P1 P P 0.000 -4.572 1.394 -0.867
GTA O11 O OP -0.500 -3.863 0.391 -1.698
GTA O12 O OP -0.500 -4.488 2.724 -1.519
GTA O15 O O2 0.000 -6.118 0.969 -0.714
GTA C5A C CH2 0.000 -6.635 0.807 -2.036
GTA H5A1 H H 0.000 -6.068 0.032 -2.555
GTA H5A2 H H 0.000 -6.543 1.750 -2.580
GTA C4A C CH1 0.000 -8.108 0.402 -1.961
GTA H4A H H 0.000 -8.223 -0.506 -1.353
GTA C3A C CH1 0.000 -8.679 0.175 -3.379
GTA H3A H H 0.000 -8.100 0.740 -4.122
GTA C2A C CH1 0.000 -10.125 0.716 -3.292
GTA H2A H H 0.000 -10.265 1.551 -3.993
GTA O2A O OH1 0.000 -11.066 -0.326 -3.561
GTA HO2A H H 0.000 -10.929 -0.660 -4.458
GTA O3A O OH1 0.000 -8.682 -1.217 -3.700
GTA HO3A H H 0.000 -9.042 -1.342 -4.589
GTA O4A O O2 0.000 -8.900 1.478 -1.412
GTA C1A C CH1 0.000 -10.255 1.208 -1.833
GTA H1A H H 0.000 -10.702 0.426 -1.204
GTA N9 N NR5 0.000 -11.059 2.431 -1.777
GTA C8 C CR15 0.000 -10.587 3.710 -1.803
GTA H8 H H 0.000 -9.542 3.987 -1.871
GTA N7 N NR5 1.000 -11.580 4.549 -1.734
GTA C7 C CH3 0.000 -11.457 6.009 -1.736
GTA H73 H H 0.000 -12.254 6.426 -1.181
GTA H72 H H 0.000 -10.535 6.281 -1.296
GTA H71 H H 0.000 -11.493 6.360 -2.733
GTA C4 C CR56 0.000 -12.423 2.497 -1.687
GTA C5 C CR56 0.000 -12.744 3.860 -1.656
GTA N3 N NRD6 0.000 -13.401 1.585 -1.626
GTA C2 C CR6 0.000 -14.661 1.945 -1.541
GTA N2 N NH2 0.000 -15.629 0.974 -1.482
GTA HN22 H H 0.000 -16.607 1.229 -1.416
GTA HN21 H H 0.000 -15.372 -0.006 -1.503
GTA N1 N NR16 0.000 -15.037 3.255 -1.512
GTA HN1 H H 0.000 -16.044 3.504 -1.444
GTA C6 C CR6 0.000 -14.105 4.233 -1.570
GTA O6 O O 0.000 -14.431 5.407 -1.544
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
GTA O31 n/a P3 START
GTA P3 O31 O23 .
GTA O32 P3 . .
GTA O33 P3 C5B .
GTA C5B O33 C4B .
GTA H5B1 C5B . .
GTA H5B2 C5B . .
GTA C4B C5B C3B .
GTA H4B C4B . .
GTA C3B C4B C2B .
GTA H3B C3B . .
GTA O3B C3B HO3B .
GTA HO3B O3B . .
GTA C2B C3B C1B .
GTA H2B C2B . .
GTA O2B C2B HO2B .
GTA HO2B O2B . .
GTA C1B C2B O4B .
GTA H1B C1B . .
GTA N9C C1B C4C .
GTA C4C N9C C5C .
GTA N3C C4C C2C .
GTA C2C N3C N1C .
GTA H2C C2C . .
GTA N1C C2C C6C .
GTA C6C N1C N6C .
GTA N6C C6C HN61 .
GTA HN62 N6C . .
GTA HN61 N6C . .
GTA C5C C4C N7C .
GTA N7C C5C C8C .
GTA C8C N7C H8C .
GTA H8C C8C . .
GTA O4B C1B . .
GTA O23 P3 P2 .
GTA P2 O23 O13 .
GTA O22 P2 . .
GTA O21 P2 . .
GTA O13 P2 P1 .
GTA P1 O13 O15 .
GTA O11 P1 . .
GTA O12 P1 . .
GTA O15 P1 C5A .
GTA C5A O15 C4A .
GTA H5A1 C5A . .
GTA H5A2 C5A . .
GTA C4A C5A O4A .
GTA H4A C4A . .
GTA C3A C4A O3A .
GTA H3A C3A . .
GTA C2A C3A O2A .
GTA H2A C2A . .
GTA O2A C2A HO2A .
GTA HO2A O2A . .
GTA O3A C3A HO3A .
GTA HO3A O3A . .
GTA O4A C4A C1A .
GTA C1A O4A N9 .
GTA H1A C1A . .
GTA N9 C1A C4 .
GTA C8 N9 N7 .
GTA H8 C8 . .
GTA N7 C8 C7 .
GTA C7 N7 H71 .
GTA H73 C7 . .
GTA H72 C7 . .
GTA H71 C7 . .
GTA C4 N9 N3 .
GTA C5 C4 . .
GTA N3 C4 C2 .
GTA C2 N3 N1 .
GTA N2 C2 HN21 .
GTA HN22 N2 . .
GTA HN21 N2 . .
GTA N1 C2 C6 .
GTA HN1 N1 . .
GTA C6 N1 O6 .
GTA O6 C6 . END
GTA C6 C5 . ADD
GTA C5 N7 . ADD
GTA C1A C2A . ADD
GTA C4B O4B . ADD
GTA N9C C8C . ADD
GTA C5C C6C . 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
GTA N2 C2 single 1.355 0.020
GTA HN21 N2 single 1.010 0.020
GTA HN22 N2 single 1.010 0.020
GTA O6 C6 double 1.250 0.020
GTA C6 C5 single 1.490 0.020
GTA C6 N1 single 1.337 0.020
GTA C5 N7 single 1.337 0.020
GTA C5 C4 double 1.490 0.020
GTA C7 N7 single 1.485 0.020
GTA N7 C8 double 1.337 0.020
GTA H71 C7 single 1.059 0.020
GTA H72 C7 single 1.059 0.020
GTA H73 C7 single 1.059 0.020
GTA C8 N9 single 1.337 0.020
GTA H8 C8 single 1.083 0.020
GTA C4 N9 single 1.337 0.020
GTA N9 C1A single 1.485 0.020
GTA N3 C4 single 1.355 0.020
GTA C2 N3 double 1.350 0.020
GTA N1 C2 single 1.337 0.020
GTA HN1 N1 single 1.040 0.020
GTA O3A C3A single 1.432 0.020
GTA HO3A O3A single 0.967 0.020
GTA C1A C2A single 1.524 0.020
GTA C1A O4A single 1.426 0.020
GTA H1A C1A single 1.099 0.020
GTA C2A C3A single 1.524 0.020
GTA O2A C2A single 1.432 0.020
GTA H2A C2A single 1.099 0.020
GTA C3A C4A single 1.524 0.020
GTA H3A C3A single 1.099 0.020
GTA C4A C5A single 1.524 0.020
GTA O4A C4A single 1.426 0.020
GTA H4A C4A single 1.099 0.020
GTA C5A O15 single 1.426 0.020
GTA H5A1 C5A single 1.092 0.020
GTA H5A2 C5A single 1.092 0.020
GTA HO2A O2A single 0.967 0.020
GTA O11 P1 deloc 1.510 0.020
GTA O12 P1 deloc 1.510 0.020
GTA P1 O13 single 1.610 0.020
GTA O15 P1 single 1.610 0.020
GTA O13 P2 single 1.610 0.020
GTA O22 P2 deloc 1.510 0.020
GTA O21 P2 deloc 1.510 0.020
GTA P2 O23 single 1.610 0.020
GTA O23 P3 single 1.610 0.020
GTA O32 P3 deloc 1.510 0.020
GTA P3 O31 deloc 1.510 0.020
GTA O33 P3 single 1.610 0.020
GTA C5B O33 single 1.426 0.020
GTA C4B C5B single 1.524 0.020
GTA H5B1 C5B single 1.092 0.020
GTA H5B2 C5B single 1.092 0.020
GTA C4B O4B single 1.426 0.020
GTA C3B C4B single 1.524 0.020
GTA H4B C4B single 1.099 0.020
GTA O4B C1B single 1.426 0.020
GTA O3B C3B single 1.432 0.020
GTA C2B C3B single 1.524 0.020
GTA H3B C3B single 1.099 0.020
GTA HO3B O3B single 0.967 0.020
GTA O2B C2B single 1.432 0.020
GTA C1B C2B single 1.524 0.020
GTA H2B C2B single 1.099 0.020
GTA HO2B O2B single 0.967 0.020
GTA N9C C1B single 1.485 0.020
GTA H1B C1B single 1.099 0.020
GTA N9C C8C single 1.337 0.020
GTA C4C N9C single 1.337 0.020
GTA C8C N7C double 1.350 0.020
GTA H8C C8C single 1.083 0.020
GTA N7C C5C single 1.350 0.020
GTA C5C C6C double 1.490 0.020
GTA C5C C4C single 1.490 0.020
GTA N6C C6C single 1.355 0.020
GTA C6C N1C single 1.350 0.020
GTA HN61 N6C single 1.010 0.020
GTA HN62 N6C single 1.010 0.020
GTA N1C C2C double 1.337 0.020
GTA C2C N3C single 1.337 0.020
GTA H2C C2C single 1.083 0.020
GTA N3C C4C double 1.355 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
GTA O31 P3 O32 119.900 3.000
GTA O31 P3 O33 108.200 3.000
GTA O31 P3 O23 108.200 3.000
GTA O32 P3 O33 108.200 3.000
GTA O32 P3 O23 108.200 3.000
GTA O33 P3 O23 102.600 3.000
GTA P3 O33 C5B 120.500 3.000
GTA O33 C5B H5B1 109.470 3.000
GTA O33 C5B H5B2 109.470 3.000
GTA O33 C5B C4B 109.470 3.000
GTA H5B1 C5B H5B2 107.900 3.000
GTA H5B1 C5B C4B 109.470 3.000
GTA H5B2 C5B C4B 109.470 3.000
GTA C5B C4B H4B 108.340 3.000
GTA C5B C4B C3B 111.000 3.000
GTA C5B C4B O4B 109.470 3.000
GTA H4B C4B C3B 108.340 3.000
GTA H4B C4B O4B 109.470 3.000
GTA C3B C4B O4B 109.470 3.000
GTA C4B C3B H3B 108.340 3.000
GTA C4B C3B O3B 109.470 3.000
GTA C4B C3B C2B 111.000 3.000
GTA H3B C3B O3B 109.470 3.000
GTA H3B C3B C2B 108.340 3.000
GTA O3B C3B C2B 109.470 3.000
GTA C3B O3B HO3B 109.470 3.000
GTA C3B C2B H2B 108.340 3.000
GTA C3B C2B O2B 109.470 3.000
GTA C3B C2B C1B 111.000 3.000
GTA H2B C2B O2B 109.470 3.000
GTA H2B C2B C1B 108.340 3.000
GTA O2B C2B C1B 109.470 3.000
GTA C2B O2B HO2B 109.470 3.000
GTA C2B C1B H1B 108.340 3.000
GTA C2B C1B N9C 109.470 3.000
GTA C2B C1B O4B 109.470 3.000
GTA H1B C1B N9C 109.470 3.000
GTA H1B C1B O4B 109.470 3.000
GTA N9C C1B O4B 109.470 3.000
GTA C1B N9C C4C 126.000 3.000
GTA C1B N9C C8C 126.000 3.000
GTA C4C N9C C8C 108.000 3.000
GTA N9C C4C N3C 132.000 3.000
GTA N9C C4C C5C 108.000 3.000
GTA N3C C4C C5C 120.000 3.000
GTA C4C N3C C2C 120.000 3.000
GTA N3C C2C H2C 120.000 3.000
GTA N3C C2C N1C 120.000 3.000
GTA H2C C2C N1C 120.000 3.000
GTA C2C N1C C6C 120.000 3.000
GTA N1C C6C N6C 120.000 3.000
GTA N1C C6C C5C 120.000 3.000
GTA N6C C6C C5C 120.000 3.000
GTA C6C N6C HN62 120.000 3.000
GTA C6C N6C HN61 120.000 3.000
GTA HN62 N6C HN61 120.000 3.000
GTA C4C C5C N7C 108.000 3.000
GTA C4C C5C C6C 120.000 3.000
GTA N7C C5C C6C 132.000 3.000
GTA C5C N7C C8C 108.000 3.000
GTA N7C C8C H8C 126.000 3.000
GTA N7C C8C N9C 108.000 3.000
GTA H8C C8C N9C 126.000 3.000
GTA C1B O4B C4B 111.800 3.000
GTA P3 O23 P2 120.500 3.000
GTA O23 P2 O22 108.200 3.000
GTA O23 P2 O21 108.200 3.000
GTA O23 P2 O13 102.600 3.000
GTA O22 P2 O21 119.900 3.000
GTA O22 P2 O13 108.200 3.000
GTA O21 P2 O13 108.200 3.000
GTA P2 O13 P1 120.500 3.000
GTA O13 P1 O11 108.200 3.000
GTA O13 P1 O12 108.200 3.000
GTA O13 P1 O15 102.600 3.000
GTA O11 P1 O12 119.900 3.000
GTA O11 P1 O15 108.200 3.000
GTA O12 P1 O15 108.200 3.000
GTA P1 O15 C5A 120.500 3.000
GTA O15 C5A H5A1 109.470 3.000
GTA O15 C5A H5A2 109.470 3.000
GTA O15 C5A C4A 109.470 3.000
GTA H5A1 C5A H5A2 107.900 3.000
GTA H5A1 C5A C4A 109.470 3.000
GTA H5A2 C5A C4A 109.470 3.000
GTA C5A C4A H4A 108.340 3.000
GTA C5A C4A C3A 111.000 3.000
GTA C5A C4A O4A 109.470 3.000
GTA H4A C4A C3A 108.340 3.000
GTA H4A C4A O4A 109.470 3.000
GTA C3A C4A O4A 109.470 3.000
GTA C4A C3A H3A 108.340 3.000
GTA C4A C3A C2A 111.000 3.000
GTA C4A C3A O3A 109.470 3.000
GTA H3A C3A C2A 108.340 3.000
GTA H3A C3A O3A 109.470 3.000
GTA C2A C3A O3A 109.470 3.000
GTA C3A C2A H2A 108.340 3.000
GTA C3A C2A O2A 109.470 3.000
GTA C3A C2A C1A 111.000 3.000
GTA H2A C2A O2A 109.470 3.000
GTA H2A C2A C1A 108.340 3.000
GTA O2A C2A C1A 109.470 3.000
GTA C2A O2A HO2A 109.470 3.000
GTA C3A O3A HO3A 109.470 3.000
GTA C4A O4A C1A 111.800 3.000
GTA O4A C1A H1A 109.470 3.000
GTA O4A C1A N9 109.470 3.000
GTA O4A C1A C2A 109.470 3.000
GTA H1A C1A N9 109.470 3.000
GTA H1A C1A C2A 108.340 3.000
GTA N9 C1A C2A 109.470 3.000
GTA C1A N9 C8 126.000 3.000
GTA C1A N9 C4 126.000 3.000
GTA C8 N9 C4 108.000 3.000
GTA N9 C8 H8 126.000 3.000
GTA N9 C8 N7 108.000 3.000
GTA H8 C8 N7 126.000 3.000
GTA C8 N7 C7 126.000 3.000
GTA C8 N7 C5 108.000 3.000
GTA C7 N7 C5 126.000 3.000
GTA N7 C7 H73 109.470 3.000
GTA N7 C7 H72 109.470 3.000
GTA N7 C7 H71 109.470 3.000
GTA H73 C7 H72 109.470 3.000
GTA H73 C7 H71 109.470 3.000
GTA H72 C7 H71 109.470 3.000
GTA N9 C4 C5 108.000 3.000
GTA N9 C4 N3 132.000 3.000
GTA C5 C4 N3 120.000 3.000
GTA C4 C5 C6 120.000 3.000
GTA C4 C5 N7 108.000 3.000
GTA C6 C5 N7 120.000 3.000
GTA C4 N3 C2 120.000 3.000
GTA N3 C2 N2 120.000 3.000
GTA N3 C2 N1 120.000 3.000
GTA N2 C2 N1 120.000 3.000
GTA C2 N2 HN22 120.000 3.000
GTA C2 N2 HN21 120.000 3.000
GTA HN22 N2 HN21 120.000 3.000
GTA C2 N1 HN1 120.000 3.000
GTA C2 N1 C6 120.000 3.000
GTA HN1 N1 C6 120.000 3.000
GTA N1 C6 O6 120.000 3.000
GTA N1 C6 C5 120.000 3.000
GTA O6 C6 C5 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
GTA var_1 O31 P3 O33 C5B 55.038 20.000 1
GTA var_2 P3 O33 C5B C4B 179.997 20.000 1
GTA var_3 O33 C5B C4B C3B -175.324 20.000 3
GTA var_4 C5B C4B O4B C1B 150.000 20.000 1
GTA var_5 C5B C4B C3B C2B -120.000 20.000 3
GTA var_6 C4B C3B O3B HO3B 176.188 20.000 1
GTA var_7 C4B C3B C2B C1B -30.000 20.000 3
GTA var_8 C3B C2B O2B HO2B -67.311 20.000 1
GTA var_9 C3B C2B C1B O4B 30.000 20.000 3
GTA var_10 C2B C1B N9C C4C 89.173 20.000 1
GTA CONST_1 C1B N9C C8C N7C 180.000 0.000 0
GTA CONST_2 C1B N9C C4C C5C 180.000 0.000 0
GTA CONST_3 N9C C4C N3C C2C 180.000 0.000 0
GTA CONST_4 C4C N3C C2C N1C 0.000 0.000 0
GTA CONST_5 N3C C2C N1C C6C 0.000 0.000 0
GTA CONST_6 C2C N1C C6C N6C 180.000 0.000 0
GTA CONST_7 N1C C6C N6C HN61 179.966 0.000 0
GTA CONST_8 N9C C4C C5C N7C 0.000 0.000 0
GTA CONST_9 C4C C5C C6C N1C 0.000 0.000 0
GTA CONST_10 C4C C5C N7C C8C 0.000 0.000 0
GTA CONST_11 C5C N7C C8C N9C 0.000 0.000 0
GTA var_11 C2B C1B O4B C4B -30.000 20.000 1
GTA var_12 O31 P3 O23 P2 -39.974 20.000 1
GTA var_13 P3 O23 P2 O13 164.989 20.000 1
GTA var_14 O23 P2 O13 P1 -160.022 20.000 1
GTA var_15 P2 O13 P1 O15 164.982 20.000 1
GTA var_16 O13 P1 O15 C5A -174.958 20.000 1
GTA var_17 P1 O15 C5A C4A -179.980 20.000 1
GTA var_18 O15 C5A C4A O4A 66.414 20.000 3
GTA var_19 C5A C4A C3A O3A 90.000 20.000 3
GTA var_20 C4A C3A C2A O2A -120.000 20.000 3
GTA var_21 C3A C2A O2A HO2A -61.425 20.000 1
GTA var_22 C4A C3A O3A HO3A -179.984 20.000 1
GTA var_23 C5A C4A O4A C1A 150.000 20.000 1
GTA var_24 C4A O4A C1A N9 -150.000 20.000 1
GTA var_25 O4A C1A C2A C3A 30.000 20.000 3
GTA var_26 O4A C1A N9 C4 -157.938 20.000 1
GTA CONST_12 C1A N9 C8 N7 180.000 0.000 0
GTA CONST_13 N9 C8 N7 C7 180.000 0.000 0
GTA var_27 C8 N7 C7 H71 90.009 20.000 1
GTA CONST_14 C1A N9 C4 N3 0.000 0.000 0
GTA CONST_15 N9 C4 C5 C6 180.000 0.000 0
GTA CONST_16 C4 C5 N7 C8 0.000 0.000 0
GTA CONST_17 N9 C4 N3 C2 180.000 0.000 0
GTA CONST_18 C4 N3 C2 N1 0.000 0.000 0
GTA CONST_19 N3 C2 N2 HN21 0.007 0.000 0
GTA CONST_20 N3 C2 N1 C6 0.000 0.000 0
GTA CONST_21 C2 N1 C6 O6 180.000 0.000 0
GTA CONST_22 N1 C6 C5 C4 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
GTA chir_01 C1A N9 C2A O4A negativ
GTA chir_02 C2A C1A C3A O2A negativ
GTA chir_03 C3A O3A C2A C4A negativ
GTA chir_04 C4A C3A C5A O4A negativ
GTA chir_05 C4B C5B O4B C3B negativ
GTA chir_06 C3B C4B O3B C2B negativ
GTA chir_07 C2B C3B O2B C1B negativ
GTA chir_08 C1B O4B C2B N9C 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
GTA plan-1 N2 0.020
GTA plan-1 C2 0.020
GTA plan-1 HN21 0.020
GTA plan-1 HN22 0.020
GTA plan-2 C6 0.020
GTA plan-2 O6 0.020
GTA plan-2 C5 0.020
GTA plan-2 N1 0.020
GTA plan-2 N3 0.020
GTA plan-2 C2 0.020
GTA plan-2 N7 0.020
GTA plan-2 C4 0.020
GTA plan-2 C8 0.020
GTA plan-2 N9 0.020
GTA plan-2 C7 0.020
GTA plan-2 H8 0.020
GTA plan-2 C1A 0.020
GTA plan-2 N2 0.020
GTA plan-2 HN1 0.020
GTA plan-2 HN22 0.020
GTA plan-2 HN21 0.020
GTA plan-3 N9C 0.020
GTA plan-3 C1B 0.020
GTA plan-3 C8C 0.020
GTA plan-3 C4C 0.020
GTA plan-3 N7C 0.020
GTA plan-3 H8C 0.020
GTA plan-3 C5C 0.020
GTA plan-3 C6C 0.020
GTA plan-3 N1C 0.020
GTA plan-3 C2C 0.020
GTA plan-3 N3C 0.020
GTA plan-3 N6C 0.020
GTA plan-3 H2C 0.020
GTA plan-3 HN62 0.020
GTA plan-3 HN61 0.020
GTA plan-4 N6C 0.020
GTA plan-4 C6C 0.020
GTA plan-4 HN61 0.020
GTA plan-4 HN62 0.020
# ------------------------------------------------------
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