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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
2NF 2NF '"[[(2R,3S,4R,5R)-5-(6-aminopurin-9-y' non-polymer 69 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2NF
#
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
2NF O2A O OP -0.500 0.000 0.000 0.000
2NF PA P P 0.000 -0.979 0.441 1.023
2NF O1A O OP -0.500 -0.380 1.521 1.845
2NF O3 O O2 0.000 -2.305 0.992 0.297
2NF PN P P 0.000 -2.663 2.345 -0.500
2NF O1N O OP -0.500 -1.565 2.672 -1.441
2NF O2N O OP -0.500 -2.832 3.457 0.467
2NF O5D O O2 0.000 -4.032 2.137 -1.322
2NF C5D C CH2 0.000 -4.562 3.122 -2.212
2NF H5D H H 0.000 -3.839 3.322 -3.005
2NF H5DA H H 0.000 -4.759 4.043 -1.659
2NF C4D C CH1 0.000 -5.865 2.605 -2.825
2NF H4D H H 0.000 -5.718 1.609 -3.265
2NF C3D C CH1 0.000 -6.399 3.598 -3.889
2NF H3D H H 0.000 -6.222 4.638 -3.579
2NF O3D O OH1 0.000 -5.811 3.341 -5.166
2NF HO3D H H 0.000 -6.224 3.909 -5.831
2NF C2D C CH1 0.000 -7.913 3.276 -3.903
2NF H2D H H 0.000 -8.503 4.201 -3.978
2NF F2D F F 0.000 -8.221 2.412 -4.958
2NF O4D O O2 0.000 -6.918 2.573 -1.833
2NF C1D C CH1 0.000 -8.164 2.586 -2.549
2NF H1D H H 0.000 -8.512 1.556 -2.713
2NF N1N N NR6 1.000 -9.167 3.333 -1.786
2NF C6N C CR16 0.000 -8.799 4.421 -1.136
2NF H6N H H 0.000 -7.765 4.741 -1.176
2NF C5N C CR16 0.000 -9.711 5.159 -0.404
2NF H5N H H 0.000 -9.395 6.050 0.125
2NF C4N C CR16 0.000 -11.031 4.747 -0.354
2NF H4N H H 0.000 -11.767 5.306 0.212
2NF C2N C CR16 0.000 -10.409 2.898 -1.765
2NF H2N H H 0.000 -10.672 1.996 -2.303
2NF C3N C CR6 0.000 -11.392 3.590 -1.053
2NF C7N C C 0.000 -12.788 3.105 -1.036
2NF N7N N NH2 0.000 -13.726 3.778 -0.340
2NF HN7A H H 0.000 -13.480 4.616 0.172
2NF HN7N H H 0.000 -14.685 3.449 -0.325
2NF O7N O O 0.000 -13.089 2.095 -1.642
2NF O5B O O2 0.000 -1.363 -0.804 1.969
2NF C5B C CH2 0.000 -0.421 -1.447 2.831
2NF H5B H H 0.000 -0.028 -0.722 3.546
2NF H5BA H H 0.000 0.400 -1.851 2.235
2NF C4B C CH1 0.000 -1.114 -2.585 3.584
2NF H4B H H 0.000 -1.999 -2.201 4.110
2NF C3B C CH1 0.000 -0.136 -3.216 4.594
2NF H3B H H 0.000 0.854 -2.746 4.516
2NF O3B O OH1 0.000 -0.643 -3.097 5.924
2NF HO3B H H 0.000 -0.019 -3.498 6.543
2NF C2B C CH1 0.000 -0.063 -4.703 4.172
2NF H2B H H 0.000 0.818 -4.888 3.541
2NF O2B O OH1 0.000 -0.058 -5.559 5.317
2NF HO2B H H 0.000 0.765 -5.436 5.808
2NF C1B C CH1 0.000 -1.371 -4.875 3.358
2NF H1B H H 0.000 -2.226 -5.037 4.029
2NF O4B O O2 0.000 -1.502 -3.617 2.663
2NF N9A N NR5 0.000 -1.245 -5.981 2.407
2NF C4A C CR56 0.000 -1.550 -7.297 2.645
2NF C5A C CR56 0.000 -1.275 -7.982 1.451
2NF N7A N NRD5 0.000 -0.818 -7.067 0.563
2NF C8A C CR15 0.000 -0.799 -5.892 1.121
2NF H8A H H 0.000 -0.477 -4.979 0.637
2NF N3A N NRD6 0.000 -2.012 -7.979 3.690
2NF C2A C CR16 0.000 -2.207 -9.277 3.609
2NF H2A H H 0.000 -2.572 -9.804 4.482
2NF N1A N NRD6 0.000 -1.975 -9.963 2.504
2NF C6A C CR6 0.000 -1.506 -9.368 1.412
2NF N6A N NH2 0.000 -1.247 -10.097 0.264
2NF HN6B H H 0.000 -1.414 -11.099 0.241
2NF HN6A H H 0.000 -0.887 -9.640 -0.568
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
2NF O2A n/a PA START
2NF PA O2A O5B .
2NF O1A PA . .
2NF O3 PA PN .
2NF PN O3 O5D .
2NF O1N PN . .
2NF O2N PN . .
2NF O5D PN C5D .
2NF C5D O5D C4D .
2NF H5D C5D . .
2NF H5DA C5D . .
2NF C4D C5D O4D .
2NF H4D C4D . .
2NF C3D C4D C2D .
2NF H3D C3D . .
2NF O3D C3D HO3D .
2NF HO3D O3D . .
2NF C2D C3D F2D .
2NF H2D C2D . .
2NF F2D C2D . .
2NF O4D C4D C1D .
2NF C1D O4D N1N .
2NF H1D C1D . .
2NF N1N C1D C2N .
2NF C6N N1N C5N .
2NF H6N C6N . .
2NF C5N C6N C4N .
2NF H5N C5N . .
2NF C4N C5N H4N .
2NF H4N C4N . .
2NF C2N N1N C3N .
2NF H2N C2N . .
2NF C3N C2N C7N .
2NF C7N C3N O7N .
2NF N7N C7N HN7N .
2NF HN7A N7N . .
2NF HN7N N7N . .
2NF O7N C7N . .
2NF O5B PA C5B .
2NF C5B O5B C4B .
2NF H5B C5B . .
2NF H5BA C5B . .
2NF C4B C5B C3B .
2NF H4B C4B . .
2NF C3B C4B C2B .
2NF H3B C3B . .
2NF O3B C3B HO3B .
2NF HO3B O3B . .
2NF C2B C3B C1B .
2NF H2B C2B . .
2NF O2B C2B HO2B .
2NF HO2B O2B . .
2NF C1B C2B N9A .
2NF H1B C1B . .
2NF O4B C1B . .
2NF N9A C1B C4A .
2NF C4A N9A N3A .
2NF C5A C4A N7A .
2NF N7A C5A C8A .
2NF C8A N7A H8A .
2NF H8A C8A . .
2NF N3A C4A C2A .
2NF C2A N3A N1A .
2NF H2A C2A . .
2NF N1A C2A C6A .
2NF C6A N1A N6A .
2NF N6A C6A HN6A .
2NF HN6B N6A . .
2NF HN6A N6A . END
2NF C3N C4N . ADD
2NF C1D C2D . ADD
2NF C4B O4B . ADD
2NF N9A C8A . ADD
2NF C5A C6A . 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
2NF O7N C7N double 1.220 0.020
2NF C7N C3N single 1.500 0.020
2NF N7N C7N single 1.332 0.020
2NF HN7N N7N single 1.010 0.020
2NF HN7A N7N single 1.010 0.020
2NF C3N C2N single 1.390 0.020
2NF C3N C4N double 1.390 0.020
2NF C4N C5N single 1.390 0.020
2NF H4N C4N single 1.083 0.020
2NF C5N C6N double 1.390 0.020
2NF H5N C5N single 1.083 0.020
2NF C6N N1N single 1.337 0.020
2NF H6N C6N single 1.083 0.020
2NF C2N N1N double 1.337 0.020
2NF H2N C2N single 1.083 0.020
2NF N1N C1D single 1.465 0.020
2NF H1D C1D single 1.099 0.020
2NF C1D C2D single 1.524 0.020
2NF F2D C2D single 1.370 0.020
2NF H2D C2D single 1.099 0.020
2NF C2D C3D single 1.524 0.020
2NF O3D C3D single 1.432 0.020
2NF H3D C3D single 1.099 0.020
2NF HO3D O3D single 0.967 0.020
2NF C1D O4D single 1.426 0.020
2NF C3D C4D single 1.524 0.020
2NF O4D C4D single 1.426 0.020
2NF H4D C4D single 1.099 0.020
2NF C4D C5D single 1.524 0.020
2NF C5D O5D single 1.426 0.020
2NF H5D C5D single 1.092 0.020
2NF H5DA C5D single 1.092 0.020
2NF O5D PN single 1.610 0.020
2NF O2N PN deloc 1.510 0.020
2NF O1N PN deloc 1.510 0.020
2NF PN O3 single 1.610 0.020
2NF O3 PA single 1.610 0.020
2NF O5B PA single 1.610 0.020
2NF O1A PA deloc 1.510 0.020
2NF PA O2A deloc 1.510 0.020
2NF C5B O5B single 1.426 0.020
2NF C4B C5B single 1.524 0.020
2NF H5B C5B single 1.092 0.020
2NF H5BA C5B single 1.092 0.020
2NF C4B O4B single 1.426 0.020
2NF H4B C4B single 1.099 0.020
2NF O4B C1B single 1.426 0.020
2NF N9A C1B single 1.485 0.020
2NF H1B C1B single 1.099 0.020
2NF C1B C2B single 1.524 0.020
2NF H2B C2B single 1.099 0.020
2NF O2B C2B single 1.432 0.020
2NF HO2B O2B single 0.967 0.020
2NF C3B C4B single 1.524 0.020
2NF C2B C3B single 1.524 0.020
2NF H3B C3B single 1.099 0.020
2NF O3B C3B single 1.432 0.020
2NF HO3B O3B single 0.967 0.020
2NF C4A N9A single 1.337 0.020
2NF N9A C8A single 1.337 0.020
2NF C8A N7A double 1.350 0.020
2NF H8A C8A single 1.083 0.020
2NF N7A C5A single 1.350 0.020
2NF C5A C6A single 1.490 0.020
2NF N6A C6A single 1.355 0.020
2NF C6A N1A double 1.350 0.020
2NF HN6A N6A single 1.010 0.020
2NF HN6B N6A single 1.010 0.020
2NF C5A C4A double 1.490 0.020
2NF N3A C4A single 1.355 0.020
2NF C2A N3A double 1.337 0.020
2NF N1A C2A single 1.337 0.020
2NF H2A C2A single 1.083 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
2NF O2A PA O1A 119.900 3.000
2NF O2A PA O3 108.200 3.000
2NF O2A PA O5B 108.200 3.000
2NF O1A PA O3 108.200 3.000
2NF O1A PA O5B 108.200 3.000
2NF O3 PA O5B 102.600 3.000
2NF PA O3 PN 120.500 3.000
2NF O3 PN O1N 108.200 3.000
2NF O3 PN O2N 108.200 3.000
2NF O3 PN O5D 102.600 3.000
2NF O1N PN O2N 119.900 3.000
2NF O1N PN O5D 108.200 3.000
2NF O2N PN O5D 108.200 3.000
2NF PN O5D C5D 120.500 3.000
2NF O5D C5D H5D 109.470 3.000
2NF O5D C5D H5DA 109.470 3.000
2NF O5D C5D C4D 109.470 3.000
2NF H5D C5D H5DA 107.900 3.000
2NF H5D C5D C4D 109.470 3.000
2NF H5DA C5D C4D 109.470 3.000
2NF C5D C4D H4D 108.340 3.000
2NF C5D C4D C3D 111.000 3.000
2NF C5D C4D O4D 109.470 3.000
2NF H4D C4D C3D 108.340 3.000
2NF H4D C4D O4D 109.470 3.000
2NF C3D C4D O4D 109.470 3.000
2NF C4D C3D H3D 108.340 3.000
2NF C4D C3D O3D 109.470 3.000
2NF C4D C3D C2D 111.000 3.000
2NF H3D C3D O3D 109.470 3.000
2NF H3D C3D C2D 108.340 3.000
2NF O3D C3D C2D 109.470 3.000
2NF C3D O3D HO3D 109.470 3.000
2NF C3D C2D H2D 108.340 3.000
2NF C3D C2D F2D 109.500 3.000
2NF C3D C2D C1D 111.000 3.000
2NF H2D C2D F2D 109.500 3.000
2NF H2D C2D C1D 108.340 3.000
2NF F2D C2D C1D 109.500 3.000
2NF C4D O4D C1D 111.800 3.000
2NF O4D C1D H1D 109.470 3.000
2NF O4D C1D N1N 109.470 3.000
2NF O4D C1D C2D 109.470 3.000
2NF H1D C1D N1N 109.470 3.000
2NF H1D C1D C2D 108.340 3.000
2NF N1N C1D C2D 109.470 3.000
2NF C1D N1N C6N 120.000 3.000
2NF C1D N1N C2N 120.000 3.000
2NF C6N N1N C2N 120.000 3.000
2NF N1N C6N H6N 120.000 3.000
2NF N1N C6N C5N 120.000 3.000
2NF H6N C6N C5N 120.000 3.000
2NF C6N C5N H5N 120.000 3.000
2NF C6N C5N C4N 120.000 3.000
2NF H5N C5N C4N 120.000 3.000
2NF C5N C4N H4N 120.000 3.000
2NF C5N C4N C3N 120.000 3.000
2NF H4N C4N C3N 120.000 3.000
2NF N1N C2N H2N 120.000 3.000
2NF N1N C2N C3N 120.000 3.000
2NF H2N C2N C3N 120.000 3.000
2NF C2N C3N C7N 120.000 3.000
2NF C2N C3N C4N 120.000 3.000
2NF C7N C3N C4N 120.000 3.000
2NF C3N C7N N7N 120.000 3.000
2NF C3N C7N O7N 120.500 3.000
2NF N7N C7N O7N 123.000 3.000
2NF C7N N7N HN7A 120.000 3.000
2NF C7N N7N HN7N 120.000 3.000
2NF HN7A N7N HN7N 120.000 3.000
2NF PA O5B C5B 120.500 3.000
2NF O5B C5B H5B 109.470 3.000
2NF O5B C5B H5BA 109.470 3.000
2NF O5B C5B C4B 109.470 3.000
2NF H5B C5B H5BA 107.900 3.000
2NF H5B C5B C4B 109.470 3.000
2NF H5BA C5B C4B 109.470 3.000
2NF C5B C4B H4B 108.340 3.000
2NF C5B C4B C3B 111.000 3.000
2NF C5B C4B O4B 109.470 3.000
2NF H4B C4B C3B 108.340 3.000
2NF H4B C4B O4B 109.470 3.000
2NF C3B C4B O4B 109.470 3.000
2NF C4B C3B H3B 108.340 3.000
2NF C4B C3B O3B 109.470 3.000
2NF C4B C3B C2B 111.000 3.000
2NF H3B C3B O3B 109.470 3.000
2NF H3B C3B C2B 108.340 3.000
2NF O3B C3B C2B 109.470 3.000
2NF C3B O3B HO3B 109.470 3.000
2NF C3B C2B H2B 108.340 3.000
2NF C3B C2B O2B 109.470 3.000
2NF C3B C2B C1B 111.000 3.000
2NF H2B C2B O2B 109.470 3.000
2NF H2B C2B C1B 108.340 3.000
2NF O2B C2B C1B 109.470 3.000
2NF C2B O2B HO2B 109.470 3.000
2NF C2B C1B H1B 108.340 3.000
2NF C2B C1B O4B 109.470 3.000
2NF C2B C1B N9A 109.470 3.000
2NF H1B C1B O4B 109.470 3.000
2NF H1B C1B N9A 109.470 3.000
2NF O4B C1B N9A 109.470 3.000
2NF C1B O4B C4B 111.800 3.000
2NF C1B N9A C4A 126.000 3.000
2NF C1B N9A C8A 126.000 3.000
2NF C4A N9A C8A 108.000 3.000
2NF N9A C4A C5A 108.000 3.000
2NF N9A C4A N3A 132.000 3.000
2NF C5A C4A N3A 120.000 3.000
2NF C4A C5A N7A 108.000 3.000
2NF C4A C5A C6A 120.000 3.000
2NF N7A C5A C6A 132.000 3.000
2NF C5A N7A C8A 108.000 3.000
2NF N7A C8A H8A 126.000 3.000
2NF N7A C8A N9A 108.000 3.000
2NF H8A C8A N9A 126.000 3.000
2NF C4A N3A C2A 120.000 3.000
2NF N3A C2A H2A 120.000 3.000
2NF N3A C2A N1A 120.000 3.000
2NF H2A C2A N1A 120.000 3.000
2NF C2A N1A C6A 120.000 3.000
2NF N1A C6A N6A 120.000 3.000
2NF N1A C6A C5A 120.000 3.000
2NF N6A C6A C5A 120.000 3.000
2NF C6A N6A HN6B 120.000 3.000
2NF C6A N6A HN6A 120.000 3.000
2NF HN6B N6A HN6A 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
2NF var_1 O2A PA O3 PN -74.904 20.000 1
2NF var_2 PA O3 PN O5D 164.983 20.000 1
2NF var_3 O3 PN O5D C5D -175.049 20.000 1
2NF var_4 PN O5D C5D C4D 179.967 20.000 1
2NF var_5 O5D C5D C4D O4D 70.835 20.000 3
2NF var_6 C5D C4D C3D C2D -150.000 20.000 3
2NF var_7 C4D C3D O3D HO3D 174.159 20.000 1
2NF var_8 C4D C3D C2D F2D -90.000 20.000 3
2NF var_9 C5D C4D O4D C1D 150.000 20.000 1
2NF var_10 C4D O4D C1D N1N -150.000 20.000 1
2NF var_11 O4D C1D C2D C3D 0.000 20.000 3
2NF var_12 O4D C1D N1N C2N -141.408 20.000 1
2NF CONST_1 C1D N1N C6N C5N 180.000 0.000 0
2NF CONST_2 N1N C6N C5N C4N 0.000 0.000 0
2NF CONST_3 C6N C5N C4N C3N 0.000 0.000 0
2NF CONST_4 C1D N1N C2N C3N 180.000 0.000 0
2NF CONST_5 N1N C2N C3N C7N 180.000 0.000 0
2NF CONST_6 C2N C3N C4N C5N 0.000 0.000 0
2NF var_13 C2N C3N C7N O7N 0.112 20.000 1
2NF CONST_7 C3N C7N N7N HN7N 180.000 0.000 0
2NF var_14 O2A PA O5B C5B 64.978 20.000 1
2NF var_15 PA O5B C5B C4B 179.987 20.000 1
2NF var_16 O5B C5B C4B C3B -175.742 20.000 3
2NF var_17 C5B C4B O4B C1B 150.000 20.000 1
2NF var_18 C5B C4B C3B C2B -120.000 20.000 3
2NF var_19 C4B C3B O3B HO3B -179.999 20.000 1
2NF var_20 C4B C3B C2B C1B -30.000 20.000 3
2NF var_21 C3B C2B O2B HO2B -67.303 20.000 1
2NF var_22 C3B C2B C1B N9A 150.000 20.000 3
2NF var_23 C2B C1B O4B C4B -30.000 20.000 1
2NF var_24 C2B C1B N9A C4A 89.545 20.000 1
2NF CONST_8 C1B N9A C8A N7A 180.000 0.000 0
2NF CONST_9 C1B N9A C4A N3A 0.000 0.000 0
2NF CONST_10 N9A C4A C5A N7A 0.000 0.000 0
2NF CONST_11 C4A C5A C6A N1A 0.000 0.000 0
2NF CONST_12 C4A C5A N7A C8A 0.000 0.000 0
2NF CONST_13 C5A N7A C8A N9A 0.000 0.000 0
2NF CONST_14 N9A C4A N3A C2A 180.000 0.000 0
2NF CONST_15 C4A N3A C2A N1A 0.000 0.000 0
2NF CONST_16 N3A C2A N1A C6A 0.000 0.000 0
2NF CONST_17 C2A N1A C6A N6A 180.000 0.000 0
2NF CONST_18 N1A C6A N6A HN6A -179.942 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
2NF chir_01 C1D N1N C2D O4D negativ
2NF chir_02 C2D C1D F2D C3D positiv
2NF chir_03 C3D C2D O3D C4D positiv
2NF chir_04 C4D C3D O4D C5D positiv
2NF chir_05 C4B C5B O4B C3B negativ
2NF chir_06 C1B O4B C2B N9A positiv
2NF chir_07 C2B C1B O2B C3B positiv
2NF chir_08 C3B C4B C2B O3B 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
2NF plan-1 C7N 0.020
2NF plan-1 O7N 0.020
2NF plan-1 N7N 0.020
2NF plan-1 C3N 0.020
2NF plan-1 HN7A 0.020
2NF plan-1 HN7N 0.020
2NF plan-2 N7N 0.020
2NF plan-2 C7N 0.020
2NF plan-2 HN7N 0.020
2NF plan-2 HN7A 0.020
2NF plan-3 C3N 0.020
2NF plan-3 C7N 0.020
2NF plan-3 C4N 0.020
2NF plan-3 C2N 0.020
2NF plan-3 C5N 0.020
2NF plan-3 C6N 0.020
2NF plan-3 N1N 0.020
2NF plan-3 H4N 0.020
2NF plan-3 H5N 0.020
2NF plan-3 H6N 0.020
2NF plan-3 H2N 0.020
2NF plan-3 C1D 0.020
2NF plan-4 N9A 0.020
2NF plan-4 C1B 0.020
2NF plan-4 C8A 0.020
2NF plan-4 C4A 0.020
2NF plan-4 N7A 0.020
2NF plan-4 H8A 0.020
2NF plan-4 C5A 0.020
2NF plan-4 C6A 0.020
2NF plan-4 N3A 0.020
2NF plan-4 C2A 0.020
2NF plan-4 N1A 0.020
2NF plan-4 N6A 0.020
2NF plan-4 H2A 0.020
2NF plan-4 HN6B 0.020
2NF plan-4 HN6A 0.020
2NF plan-5 N6A 0.020
2NF plan-5 C6A 0.020
2NF plan-5 HN6A 0.020
2NF plan-5 HN6B 0.020
# ------------------------------------------------------
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