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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
NFD NFD 'Nicotinamide 2-fluoro-adenine dinucl' non-polymer 70 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NFD
#
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
NFD O7N O O 0.000 0.000 0.000 0.000
NFD C7N C C 0.000 -0.244 0.388 -1.125
NFD NN7 N NH2 0.000 0.552 0.027 -2.151
NFD HNNA H H 0.000 1.356 -0.569 -1.989
NFD HNN7 H H 0.000 0.353 0.348 -3.091
NFD C3N C CR6 0.000 -1.416 1.257 -1.370
NFD C2N C CR16 0.000 -2.248 1.638 -0.317
NFD HC2 H H 0.000 -2.035 1.294 0.687
NFD C4N C CR16 0.000 -1.707 1.710 -2.661
NFD HC4 H H 0.000 -1.083 1.433 -3.501
NFD C5N C CR16 0.000 -2.815 2.523 -2.837
NFD HC5 H H 0.000 -3.071 2.893 -3.822
NFD C6N C CR16 0.000 -3.590 2.856 -1.741
NFD HC6 H H 0.000 -4.457 3.491 -1.875
NFD NN1 N NR6 1.000 -3.290 2.412 -0.535
NFD "C1'N" C CH1 0.000 -4.147 2.787 0.594
NFD HC1A H H 0.000 -3.992 2.099 1.437
NFD "O4'N" O O2 0.000 -5.534 2.789 0.194
NFD "C4'N" C CH1 0.000 -6.209 3.618 1.165
NFD HC4A H H 0.000 -6.375 3.059 2.096
NFD "C3'N" C CH1 0.000 -5.247 4.801 1.411
NFD HC3A H H 0.000 -5.511 5.653 0.769
NFD "O3'N" O OH1 0.000 -5.268 5.185 2.787
NFD HO3A H H 0.000 -4.617 5.884 2.936
NFD "C2'N" C CH1 0.000 -3.858 4.242 1.027
NFD HC2A H H 0.000 -3.429 4.814 0.193
NFD "O2'N" O OH1 0.000 -2.980 4.264 2.154
NFD HO2A H H 0.000 -2.810 5.181 2.411
NFD "C5'N" C CH2 0.000 -7.539 4.122 0.602
NFD HC5B H H 0.000 -7.373 4.561 -0.384
NFD HC5C H H 0.000 -7.953 4.879 1.271
NFD "O5'N" O O2 0.000 -8.454 3.030 0.491
NFD PN P P 0.000 -9.956 3.196 -0.066
NFD O1N O OP -0.500 -9.917 3.828 -1.407
NFD O2N O OP -0.500 -10.735 4.051 0.861
NFD O3 O O2 0.000 -10.651 1.748 -0.175
NFD PA P P 0.000 -11.911 1.172 -0.995
NFD O1A O OP -0.500 -11.853 1.658 -2.395
NFD O2A O OP -0.500 -13.169 1.636 -0.361
NFD "O5'A" O O2 0.000 -11.867 -0.438 -0.984
NFD "C5'A" C CH2 0.000 -12.791 -1.246 -1.715
NFD "HC5'" H H 0.000 -12.713 -1.016 -2.779
NFD HC5A H H 0.000 -13.807 -1.037 -1.372
NFD "C4'A" C CH1 0.000 -12.468 -2.724 -1.486
NFD "HC4'" H H 0.000 -11.414 -2.918 -1.727
NFD "C3'A" C CH1 0.000 -13.378 -3.603 -2.366
NFD "HC3'" H H 0.000 -14.089 -2.980 -2.926
NFD "O3'A" O OH1 0.000 -12.594 -4.395 -3.260
NFD "HO3'" H H 0.000 -13.175 -4.983 -3.762
NFD "C2'A" C CH1 0.000 -14.127 -4.506 -1.356
NFD "HC2'" H H 0.000 -15.120 -4.096 -1.126
NFD "O2'A" O OH1 0.000 -14.229 -5.844 -1.846
NFD "HO2'" H H 0.000 -14.809 -5.859 -2.619
NFD "O4'A" O O2 0.000 -12.730 -3.075 -0.116
NFD "C1'A" C CH1 0.000 -13.201 -4.440 -0.114
NFD "HC1'" H H 0.000 -12.361 -5.140 -0.219
NFD N9A N NR5 0.000 -13.958 -4.722 1.108
NFD C4A C CR56 0.000 -14.234 -5.963 1.624
NFD N3A N NRD6 0.000 -13.959 -7.213 1.262
NFD C2A C CR6 0.000 -14.375 -8.230 1.989
NFD F2A F F 0.000 -14.074 -9.484 1.586
NFD C8A C CR15 0.000 -14.517 -3.799 1.943
NFD HC8 H H 0.000 -14.471 -2.726 1.803
NFD N7A N NRD5 0.000 -15.114 -4.399 2.932
NFD C5A C CR56 0.000 -14.977 -5.740 2.795
NFD C6A C CR6 0.000 -15.399 -6.856 3.537
NFD N1A N NRD6 0.000 -15.077 -8.068 3.098
NFD N6A N NH2 0.000 -16.134 -6.697 4.699
NFD HANA H H 0.000 -16.437 -7.506 5.233
NFD HAN6 H H 0.000 -16.379 -5.769 5.032
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
NFD O7N n/a C7N START
NFD C7N O7N C3N .
NFD NN7 C7N HNN7 .
NFD HNNA NN7 . .
NFD HNN7 NN7 . .
NFD C3N C7N C4N .
NFD C2N C3N HC2 .
NFD HC2 C2N . .
NFD C4N C3N C5N .
NFD HC4 C4N . .
NFD C5N C4N C6N .
NFD HC5 C5N . .
NFD C6N C5N NN1 .
NFD HC6 C6N . .
NFD NN1 C6N "C1'N" .
NFD "C1'N" NN1 "O4'N" .
NFD HC1A "C1'N" . .
NFD "O4'N" "C1'N" "C4'N" .
NFD "C4'N" "O4'N" "C5'N" .
NFD HC4A "C4'N" . .
NFD "C3'N" "C4'N" "C2'N" .
NFD HC3A "C3'N" . .
NFD "O3'N" "C3'N" HO3A .
NFD HO3A "O3'N" . .
NFD "C2'N" "C3'N" "O2'N" .
NFD HC2A "C2'N" . .
NFD "O2'N" "C2'N" HO2A .
NFD HO2A "O2'N" . .
NFD "C5'N" "C4'N" "O5'N" .
NFD HC5B "C5'N" . .
NFD HC5C "C5'N" . .
NFD "O5'N" "C5'N" PN .
NFD PN "O5'N" O3 .
NFD O1N PN . .
NFD O2N PN . .
NFD O3 PN PA .
NFD PA O3 "O5'A" .
NFD O1A PA . .
NFD O2A PA . .
NFD "O5'A" PA "C5'A" .
NFD "C5'A" "O5'A" "C4'A" .
NFD "HC5'" "C5'A" . .
NFD HC5A "C5'A" . .
NFD "C4'A" "C5'A" "O4'A" .
NFD "HC4'" "C4'A" . .
NFD "C3'A" "C4'A" "C2'A" .
NFD "HC3'" "C3'A" . .
NFD "O3'A" "C3'A" "HO3'" .
NFD "HO3'" "O3'A" . .
NFD "C2'A" "C3'A" "O2'A" .
NFD "HC2'" "C2'A" . .
NFD "O2'A" "C2'A" "HO2'" .
NFD "HO2'" "O2'A" . .
NFD "O4'A" "C4'A" "C1'A" .
NFD "C1'A" "O4'A" N9A .
NFD "HC1'" "C1'A" . .
NFD N9A "C1'A" C8A .
NFD C4A N9A N3A .
NFD N3A C4A C2A .
NFD C2A N3A F2A .
NFD F2A C2A . .
NFD C8A N9A N7A .
NFD HC8 C8A . .
NFD N7A C8A C5A .
NFD C5A N7A C6A .
NFD C6A C5A N6A .
NFD N1A C6A . .
NFD N6A C6A HAN6 .
NFD HANA N6A . .
NFD HAN6 N6A . END
NFD N1A C2A . ADD
NFD NN1 C2N . ADD
NFD C4A C5A . ADD
NFD "C1'A" "C2'A" . ADD
NFD "C1'N" "C2'N" . 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
NFD O1A PA deloc 1.510 0.020
NFD "O5'A" PA single 1.610 0.020
NFD PA O3 single 1.610 0.020
NFD O2A PA deloc 1.510 0.020
NFD PN "O5'N" single 1.610 0.020
NFD O3 PN single 1.610 0.020
NFD O1N PN deloc 1.510 0.020
NFD O2N PN deloc 1.510 0.020
NFD N1A C6A double 1.350 0.020
NFD N1A C2A single 1.350 0.020
NFD NN1 C2N double 1.337 0.020
NFD "C1'N" NN1 single 1.465 0.020
NFD NN1 C6N single 1.337 0.020
NFD C2A N3A double 1.350 0.020
NFD F2A C2A single 1.345 0.020
NFD C2N C3N single 1.390 0.020
NFD HC2 C2N single 1.083 0.020
NFD N3A C4A single 1.355 0.020
NFD C3N C7N single 1.500 0.020
NFD C4N C3N double 1.390 0.020
NFD C4A N9A single 1.337 0.020
NFD C4A C5A double 1.490 0.020
NFD C5N C4N single 1.390 0.020
NFD HC4 C4N single 1.083 0.020
NFD C5A N7A single 1.350 0.020
NFD C6A C5A single 1.490 0.020
NFD C6N C5N double 1.390 0.020
NFD HC5 C5N single 1.083 0.020
NFD N6A C6A single 1.355 0.020
NFD HAN6 N6A single 1.010 0.020
NFD HANA N6A single 1.010 0.020
NFD HC6 C6N single 1.083 0.020
NFD N7A C8A double 1.350 0.020
NFD NN7 C7N single 1.332 0.020
NFD C7N O7N double 1.220 0.020
NFD HNN7 NN7 single 1.010 0.020
NFD HNNA NN7 single 1.010 0.020
NFD C8A N9A single 1.337 0.020
NFD HC8 C8A single 1.083 0.020
NFD N9A "C1'A" single 1.485 0.020
NFD "C1'A" "O4'A" single 1.426 0.020
NFD "C1'A" "C2'A" single 1.524 0.020
NFD "HC1'" "C1'A" single 1.099 0.020
NFD "C1'N" "C2'N" single 1.524 0.020
NFD "O4'N" "C1'N" single 1.426 0.020
NFD HC1A "C1'N" single 1.099 0.020
NFD "O2'A" "C2'A" single 1.432 0.020
NFD "C2'A" "C3'A" single 1.524 0.020
NFD "HC2'" "C2'A" single 1.099 0.020
NFD "HO2'" "O2'A" single 0.967 0.020
NFD "O2'N" "C2'N" single 1.432 0.020
NFD "C2'N" "C3'N" single 1.524 0.020
NFD HC2A "C2'N" single 1.099 0.020
NFD HO2A "O2'N" single 0.967 0.020
NFD "C3'A" "C4'A" single 1.524 0.020
NFD "O3'A" "C3'A" single 1.432 0.020
NFD "HC3'" "C3'A" single 1.099 0.020
NFD "HO3'" "O3'A" single 0.967 0.020
NFD "O3'N" "C3'N" single 1.432 0.020
NFD "C3'N" "C4'N" single 1.524 0.020
NFD HC3A "C3'N" single 1.099 0.020
NFD HO3A "O3'N" single 0.967 0.020
NFD "O4'A" "C4'A" single 1.426 0.020
NFD "C4'A" "C5'A" single 1.524 0.020
NFD "HC4'" "C4'A" single 1.099 0.020
NFD "C5'N" "C4'N" single 1.524 0.020
NFD "C4'N" "O4'N" single 1.426 0.020
NFD HC4A "C4'N" single 1.099 0.020
NFD "C5'A" "O5'A" single 1.426 0.020
NFD "HC5'" "C5'A" single 1.092 0.020
NFD HC5A "C5'A" single 1.092 0.020
NFD "O5'N" "C5'N" single 1.426 0.020
NFD HC5B "C5'N" single 1.092 0.020
NFD HC5C "C5'N" 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
NFD O7N C7N NN7 123.000 3.000
NFD O7N C7N C3N 120.500 3.000
NFD NN7 C7N C3N 120.000 3.000
NFD C7N NN7 HNNA 120.000 3.000
NFD C7N NN7 HNN7 120.000 3.000
NFD HNNA NN7 HNN7 120.000 3.000
NFD C7N C3N C2N 120.000 3.000
NFD C7N C3N C4N 120.000 3.000
NFD C2N C3N C4N 120.000 3.000
NFD C3N C2N HC2 120.000 3.000
NFD C3N C2N NN1 120.000 3.000
NFD HC2 C2N NN1 120.000 3.000
NFD C3N C4N HC4 120.000 3.000
NFD C3N C4N C5N 120.000 3.000
NFD HC4 C4N C5N 120.000 3.000
NFD C4N C5N HC5 120.000 3.000
NFD C4N C5N C6N 120.000 3.000
NFD HC5 C5N C6N 120.000 3.000
NFD C5N C6N HC6 120.000 3.000
NFD C5N C6N NN1 120.000 3.000
NFD HC6 C6N NN1 120.000 3.000
NFD C6N NN1 "C1'N" 120.000 3.000
NFD C6N NN1 C2N 120.000 3.000
NFD "C1'N" NN1 C2N 120.000 3.000
NFD NN1 "C1'N" HC1A 109.470 3.000
NFD NN1 "C1'N" "O4'N" 109.470 3.000
NFD NN1 "C1'N" "C2'N" 109.470 3.000
NFD HC1A "C1'N" "O4'N" 109.470 3.000
NFD HC1A "C1'N" "C2'N" 108.340 3.000
NFD "O4'N" "C1'N" "C2'N" 109.470 3.000
NFD "C1'N" "O4'N" "C4'N" 111.800 3.000
NFD "O4'N" "C4'N" HC4A 109.470 3.000
NFD "O4'N" "C4'N" "C3'N" 109.470 3.000
NFD "O4'N" "C4'N" "C5'N" 109.470 3.000
NFD HC4A "C4'N" "C3'N" 108.340 3.000
NFD HC4A "C4'N" "C5'N" 108.340 3.000
NFD "C3'N" "C4'N" "C5'N" 111.000 3.000
NFD "C4'N" "C3'N" HC3A 108.340 3.000
NFD "C4'N" "C3'N" "O3'N" 109.470 3.000
NFD "C4'N" "C3'N" "C2'N" 111.000 3.000
NFD HC3A "C3'N" "O3'N" 109.470 3.000
NFD HC3A "C3'N" "C2'N" 108.340 3.000
NFD "O3'N" "C3'N" "C2'N" 109.470 3.000
NFD "C3'N" "O3'N" HO3A 109.470 3.000
NFD "C3'N" "C2'N" HC2A 108.340 3.000
NFD "C3'N" "C2'N" "O2'N" 109.470 3.000
NFD "C3'N" "C2'N" "C1'N" 111.000 3.000
NFD HC2A "C2'N" "O2'N" 109.470 3.000
NFD HC2A "C2'N" "C1'N" 108.340 3.000
NFD "O2'N" "C2'N" "C1'N" 109.470 3.000
NFD "C2'N" "O2'N" HO2A 109.470 3.000
NFD "C4'N" "C5'N" HC5B 109.470 3.000
NFD "C4'N" "C5'N" HC5C 109.470 3.000
NFD "C4'N" "C5'N" "O5'N" 109.470 3.000
NFD HC5B "C5'N" HC5C 107.900 3.000
NFD HC5B "C5'N" "O5'N" 109.470 3.000
NFD HC5C "C5'N" "O5'N" 109.470 3.000
NFD "C5'N" "O5'N" PN 120.500 3.000
NFD "O5'N" PN O1N 108.200 3.000
NFD "O5'N" PN O2N 108.200 3.000
NFD "O5'N" PN O3 102.600 3.000
NFD O1N PN O2N 119.900 3.000
NFD O1N PN O3 108.200 3.000
NFD O2N PN O3 108.200 3.000
NFD PN O3 PA 120.500 3.000
NFD O3 PA O1A 108.200 3.000
NFD O3 PA O2A 108.200 3.000
NFD O3 PA "O5'A" 102.600 3.000
NFD O1A PA O2A 119.900 3.000
NFD O1A PA "O5'A" 108.200 3.000
NFD O2A PA "O5'A" 108.200 3.000
NFD PA "O5'A" "C5'A" 120.500 3.000
NFD "O5'A" "C5'A" "HC5'" 109.470 3.000
NFD "O5'A" "C5'A" HC5A 109.470 3.000
NFD "O5'A" "C5'A" "C4'A" 109.470 3.000
NFD "HC5'" "C5'A" HC5A 107.900 3.000
NFD "HC5'" "C5'A" "C4'A" 109.470 3.000
NFD HC5A "C5'A" "C4'A" 109.470 3.000
NFD "C5'A" "C4'A" "HC4'" 108.340 3.000
NFD "C5'A" "C4'A" "C3'A" 111.000 3.000
NFD "C5'A" "C4'A" "O4'A" 109.470 3.000
NFD "HC4'" "C4'A" "C3'A" 108.340 3.000
NFD "HC4'" "C4'A" "O4'A" 109.470 3.000
NFD "C3'A" "C4'A" "O4'A" 109.470 3.000
NFD "C4'A" "C3'A" "HC3'" 108.340 3.000
NFD "C4'A" "C3'A" "O3'A" 109.470 3.000
NFD "C4'A" "C3'A" "C2'A" 111.000 3.000
NFD "HC3'" "C3'A" "O3'A" 109.470 3.000
NFD "HC3'" "C3'A" "C2'A" 108.340 3.000
NFD "O3'A" "C3'A" "C2'A" 109.470 3.000
NFD "C3'A" "O3'A" "HO3'" 109.470 3.000
NFD "C3'A" "C2'A" "HC2'" 108.340 3.000
NFD "C3'A" "C2'A" "O2'A" 109.470 3.000
NFD "C3'A" "C2'A" "C1'A" 111.000 3.000
NFD "HC2'" "C2'A" "O2'A" 109.470 3.000
NFD "HC2'" "C2'A" "C1'A" 108.340 3.000
NFD "O2'A" "C2'A" "C1'A" 109.470 3.000
NFD "C2'A" "O2'A" "HO2'" 109.470 3.000
NFD "C4'A" "O4'A" "C1'A" 111.800 3.000
NFD "O4'A" "C1'A" "HC1'" 109.470 3.000
NFD "O4'A" "C1'A" N9A 109.470 3.000
NFD "O4'A" "C1'A" "C2'A" 109.470 3.000
NFD "HC1'" "C1'A" N9A 109.470 3.000
NFD "HC1'" "C1'A" "C2'A" 108.340 3.000
NFD N9A "C1'A" "C2'A" 109.470 3.000
NFD "C1'A" N9A C4A 126.000 3.000
NFD "C1'A" N9A C8A 126.000 3.000
NFD C4A N9A C8A 108.000 3.000
NFD N9A C4A N3A 132.000 3.000
NFD N9A C4A C5A 108.000 3.000
NFD N3A C4A C5A 120.000 3.000
NFD C4A N3A C2A 120.000 3.000
NFD N3A C2A F2A 120.000 3.000
NFD N3A C2A N1A 120.000 3.000
NFD F2A C2A N1A 120.000 3.000
NFD N9A C8A HC8 126.000 3.000
NFD N9A C8A N7A 108.000 3.000
NFD HC8 C8A N7A 126.000 3.000
NFD C8A N7A C5A 108.000 3.000
NFD N7A C5A C6A 132.000 3.000
NFD N7A C5A C4A 108.000 3.000
NFD C6A C5A C4A 120.000 3.000
NFD C5A C6A N1A 120.000 3.000
NFD C5A C6A N6A 120.000 3.000
NFD N1A C6A N6A 120.000 3.000
NFD C6A N1A C2A 120.000 3.000
NFD C6A N6A HANA 120.000 3.000
NFD C6A N6A HAN6 120.000 3.000
NFD HANA N6A HAN6 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
NFD CONST_1 O7N C7N NN7 HNN7 180.000 0.000 0
NFD var_1 O7N C7N C3N C4N -179.993 20.000 1
NFD CONST_2 C7N C3N C2N NN1 180.000 0.000 0
NFD CONST_3 C7N C3N C4N C5N 180.000 0.000 0
NFD CONST_4 C3N C4N C5N C6N 0.000 0.000 0
NFD CONST_5 C4N C5N C6N NN1 0.000 0.000 0
NFD CONST_6 C5N C6N NN1 "C1'N" 180.000 0.000 0
NFD CONST_7 C6N NN1 C2N C3N 0.000 0.000 0
NFD var_2 C6N NN1 "C1'N" "O4'N" 38.564 20.000 1
NFD var_3 NN1 "C1'N" "C2'N" "C3'N" 150.000 20.000 3
NFD var_4 NN1 "C1'N" "O4'N" "C4'N" -150.000 20.000 1
NFD var_5 "C1'N" "O4'N" "C4'N" "C5'N" 150.000 20.000 1
NFD var_6 "O4'N" "C4'N" "C3'N" "C2'N" -30.000 20.000 3
NFD var_7 "C4'N" "C3'N" "O3'N" HO3A 176.103 20.000 1
NFD var_8 "C4'N" "C3'N" "C2'N" "O2'N" -120.000 20.000 3
NFD var_9 "C3'N" "C2'N" "O2'N" HO2A -65.371 20.000 1
NFD var_10 "O4'N" "C4'N" "C5'N" "O5'N" 69.626 20.000 3
NFD var_11 "C4'N" "C5'N" "O5'N" PN 179.949 20.000 1
NFD var_12 "C5'N" "O5'N" PN O3 174.973 20.000 1
NFD var_13 "O5'N" PN O3 PA -160.018 20.000 1
NFD var_14 PN O3 PA "O5'A" 165.035 20.000 1
NFD var_15 O3 PA "O5'A" "C5'A" -174.979 20.000 1
NFD var_16 PA "O5'A" "C5'A" "C4'A" 179.981 20.000 1
NFD var_17 "O5'A" "C5'A" "C4'A" "O4'A" 67.159 20.000 3
NFD var_18 "C5'A" "C4'A" "C3'A" "C2'A" -120.000 20.000 3
NFD var_19 "C4'A" "C3'A" "O3'A" "HO3'" 176.230 20.000 1
NFD var_20 "C4'A" "C3'A" "C2'A" "O2'A" -150.000 20.000 3
NFD var_21 "C3'A" "C2'A" "O2'A" "HO2'" -67.237 20.000 1
NFD var_22 "C5'A" "C4'A" "O4'A" "C1'A" 150.000 20.000 1
NFD var_23 "C4'A" "O4'A" "C1'A" N9A -150.000 20.000 1
NFD var_24 "O4'A" "C1'A" "C2'A" "C3'A" 30.000 20.000 3
NFD var_25 "O4'A" "C1'A" N9A C8A 19.034 20.000 1
NFD CONST_8 "C1'A" N9A C4A N3A 0.000 0.000 0
NFD CONST_9 N9A C4A C5A N7A 0.000 0.000 0
NFD CONST_10 N9A C4A N3A C2A 180.000 0.000 0
NFD CONST_11 C4A N3A C2A F2A 180.000 0.000 0
NFD CONST_12 "C1'A" N9A C8A N7A 180.000 0.000 0
NFD CONST_13 N9A C8A N7A C5A 0.000 0.000 0
NFD CONST_14 C8A N7A C5A C6A 180.000 0.000 0
NFD CONST_15 N7A C5A C6A N6A 0.000 0.000 0
NFD CONST_16 C5A C6A N1A C2A 0.000 0.000 0
NFD CONST_17 C6A N1A C2A N3A 0.000 0.000 0
NFD CONST_18 C5A C6A N6A HAN6 0.042 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
NFD chir_01 "C1'A" N9A "C2'A" "O4'A" negativ
NFD chir_02 "C1'N" NN1 "C2'N" "O4'N" negativ
NFD chir_03 "C2'A" "C1'A" "O2'A" "C3'A" positiv
NFD chir_04 "C2'N" "C1'N" "O2'N" "C3'N" positiv
NFD chir_05 "C3'A" "C2'A" "O3'A" "C4'A" positiv
NFD chir_06 "C3'N" "C2'N" "O3'N" "C4'N" positiv
NFD chir_07 "C4'A" "C3'A" "O4'A" "C5'A" positiv
NFD chir_08 "C4'N" "C3'N" "O4'N" "C5'N" 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
NFD plan-1 N1A 0.020
NFD plan-1 C2A 0.020
NFD plan-1 C6A 0.020
NFD plan-1 N3A 0.020
NFD plan-1 F2A 0.020
NFD plan-1 C4A 0.020
NFD plan-1 C5A 0.020
NFD plan-1 N9A 0.020
NFD plan-1 N7A 0.020
NFD plan-1 C8A 0.020
NFD plan-1 N6A 0.020
NFD plan-1 HC8 0.020
NFD plan-1 "C1'A" 0.020
NFD plan-1 HANA 0.020
NFD plan-1 HAN6 0.020
NFD plan-2 NN1 0.020
NFD plan-2 C2N 0.020
NFD plan-2 C6N 0.020
NFD plan-2 "C1'N" 0.020
NFD plan-2 C3N 0.020
NFD plan-2 C4N 0.020
NFD plan-2 C5N 0.020
NFD plan-2 HC2 0.020
NFD plan-2 C7N 0.020
NFD plan-2 HC4 0.020
NFD plan-2 HC5 0.020
NFD plan-2 HC6 0.020
NFD plan-3 N6A 0.020
NFD plan-3 C6A 0.020
NFD plan-3 HAN6 0.020
NFD plan-3 HANA 0.020
NFD plan-4 C7N 0.020
NFD plan-4 C3N 0.020
NFD plan-4 NN7 0.020
NFD plan-4 O7N 0.020
NFD plan-4 HNNA 0.020
NFD plan-4 HNN7 0.020
NFD plan-5 NN7 0.020
NFD plan-5 C7N 0.020
NFD plan-5 HNN7 0.020
NFD plan-5 HNNA 0.020
# ------------------------------------------------------
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