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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
SAE SAE 'SELENAZOLE-4-CARBOXYAMIDE-ADENINE DI' non-polymer 66 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SAE
#
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
SAE O6N O O 0.000 0.000 0.000 0.000
SAE C6N C C 0.000 -0.151 0.910 -0.791
SAE N6N N NH2 0.000 0.780 1.141 -1.739
SAE H62N H H 0.000 0.659 1.899 -2.401
SAE H61N H H 0.000 1.608 0.559 -1.795
SAE C4N C CR5 0.000 -1.354 1.764 -0.716
SAE N3N N NRD5 0.000 -2.252 1.490 0.241
SAE C5N C CR15 0.000 -1.477 2.777 -1.632
SAE HN5 H H 0.000 -0.834 3.094 -2.444
SAE SE1N SE SE 0.000 -3.229 3.475 -0.979
SAE C2N C CR5 0.000 -3.379 2.126 0.482
SAE C1D C CH1 0.000 -4.444 1.902 1.525
SAE H1D H H 0.000 -4.183 1.044 2.160
SAE O4D O O2 0.000 -5.727 1.690 0.896
SAE C2D C CH1 0.000 -4.628 3.171 2.385
SAE H2D H H 0.000 -4.302 4.062 1.831
SAE O2D O OH1 0.000 -3.911 3.057 3.617
SAE HO2N H H 0.000 -2.962 3.025 3.435
SAE C3D C CH1 0.000 -6.151 3.225 2.648
SAE H3D H H 0.000 -6.583 4.143 2.225
SAE O3D O OH1 0.000 -6.422 3.145 4.050
SAE HO3N H H 0.000 -6.070 3.931 4.491
SAE C4D C CH1 0.000 -6.704 1.981 1.919
SAE H4D H H 0.000 -6.792 1.136 2.616
SAE C5D C CH2 0.000 -8.061 2.292 1.284
SAE H51N H H 0.000 -7.960 3.142 0.606
SAE H52N H H 0.000 -8.781 2.537 2.068
SAE O5D O O2 0.000 -8.518 1.150 0.555
SAE PN P P 0.000 -9.943 1.546 -0.081
SAE O1N O OP -0.500 -10.892 1.891 1.004
SAE O2N O OP -0.500 -9.775 2.714 -0.980
SAE O3 O O2 0.000 -10.518 0.299 -0.922
SAE PA P P 0.000 -11.937 0.762 -1.527
SAE O1A O OP -0.500 -12.855 1.120 -0.419
SAE O2A O OP -0.500 -11.738 1.942 -2.403
SAE O5B O O2 0.000 -12.573 -0.442 -2.384
SAE C5B C CH2 0.000 -13.824 0.028 -2.892
SAE H51A H H 0.000 -13.655 0.904 -3.520
SAE H52A H H 0.000 -14.476 0.299 -2.059
SAE C4B C CH1 0.000 -14.485 -1.076 -3.720
SAE H4B H H 0.000 -13.827 -1.363 -4.552
SAE C3B C CH1 0.000 -15.839 -0.581 -4.267
SAE H3B H H 0.000 -16.054 0.432 -3.900
SAE O3B O OH1 0.000 -15.849 -0.609 -5.695
SAE HO3A H H 0.000 -16.725 -0.352 -6.015
SAE C2B C CH1 0.000 -16.866 -1.593 -3.696
SAE H2B H H 0.000 -17.340 -1.200 -2.786
SAE O2B O OH1 0.000 -17.850 -1.928 -4.678
SAE HO2A H H 0.000 -18.394 -1.151 -4.865
SAE C1B C CH1 0.000 -15.973 -2.815 -3.370
SAE H1B H H 0.000 -15.784 -3.409 -4.275
SAE O4B O O2 0.000 -14.749 -2.218 -2.889
SAE N9A N NR5 0.000 -16.585 -3.644 -2.328
SAE C4A C CR56 0.000 -17.385 -4.740 -2.530
SAE C5A C CR56 0.000 -17.732 -5.206 -1.250
SAE N7A N NRD5 0.000 -17.144 -4.380 -0.351
SAE C8A C CR15 0.000 -16.471 -3.462 -0.983
SAE H8A H H 0.000 -15.903 -2.671 -0.509
SAE N3A N NRD6 0.000 -17.835 -5.390 -3.597
SAE C2A C CR16 0.000 -18.604 -6.450 -3.463
SAE H2A H H 0.000 -18.958 -6.954 -4.354
SAE N1A N NRD6 0.000 -18.961 -6.921 -2.283
SAE C6A C CR6 0.000 -18.555 -6.341 -1.159
SAE N6A N NH2 0.000 -18.935 -6.842 0.074
SAE H62A H H 0.000 -18.623 -6.395 0.931
SAE H61A H H 0.000 -19.530 -7.662 0.136
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
SAE O6N n/a C6N START
SAE C6N O6N C4N .
SAE N6N C6N H61N .
SAE H62N N6N . .
SAE H61N N6N . .
SAE C4N C6N C5N .
SAE N3N C4N . .
SAE C5N C4N SE1N .
SAE HN5 C5N . .
SAE SE1N C5N C2N .
SAE C2N SE1N C1D .
SAE C1D C2N C2D .
SAE H1D C1D . .
SAE O4D C1D . .
SAE C2D C1D C3D .
SAE H2D C2D . .
SAE O2D C2D HO2N .
SAE HO2N O2D . .
SAE C3D C2D C4D .
SAE H3D C3D . .
SAE O3D C3D HO3N .
SAE HO3N O3D . .
SAE C4D C3D C5D .
SAE H4D C4D . .
SAE C5D C4D O5D .
SAE H51N C5D . .
SAE H52N C5D . .
SAE O5D C5D PN .
SAE PN O5D O3 .
SAE O1N PN . .
SAE O2N PN . .
SAE O3 PN PA .
SAE PA O3 O5B .
SAE O1A PA . .
SAE O2A PA . .
SAE O5B PA C5B .
SAE C5B O5B C4B .
SAE H51A C5B . .
SAE H52A C5B . .
SAE C4B C5B C3B .
SAE H4B C4B . .
SAE C3B C4B C2B .
SAE H3B C3B . .
SAE O3B C3B HO3A .
SAE HO3A O3B . .
SAE C2B C3B C1B .
SAE H2B C2B . .
SAE O2B C2B HO2A .
SAE HO2A O2B . .
SAE C1B C2B N9A .
SAE H1B C1B . .
SAE O4B C1B . .
SAE N9A C1B C4A .
SAE C4A N9A N3A .
SAE C5A C4A N7A .
SAE N7A C5A C8A .
SAE C8A N7A H8A .
SAE H8A C8A . .
SAE N3A C4A C2A .
SAE C2A N3A N1A .
SAE H2A C2A . .
SAE N1A C2A C6A .
SAE C6A N1A N6A .
SAE N6A C6A H61A .
SAE H62A N6A . .
SAE H61A N6A . END
SAE C4B O4B . ADD
SAE N9A C8A . ADD
SAE C5A C6A . ADD
SAE C4D O4D . ADD
SAE C2N N3N . 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
SAE O1A PA deloc 1.510 0.020
SAE O2A PA deloc 1.510 0.020
SAE O5B PA single 1.610 0.020
SAE PA O3 single 1.610 0.020
SAE C5B O5B single 1.426 0.020
SAE C4B C5B single 1.524 0.020
SAE H51A C5B single 1.092 0.020
SAE H52A C5B single 1.092 0.020
SAE C4B O4B single 1.426 0.020
SAE C3B C4B single 1.524 0.020
SAE H4B C4B single 1.099 0.020
SAE O4B C1B single 1.426 0.020
SAE O3B C3B single 1.432 0.020
SAE C2B C3B single 1.524 0.020
SAE H3B C3B single 1.099 0.020
SAE HO3A O3B single 0.967 0.020
SAE O2B C2B single 1.432 0.020
SAE C1B C2B single 1.524 0.020
SAE H2B C2B single 1.099 0.020
SAE HO2A O2B single 0.967 0.020
SAE N9A C1B single 1.485 0.020
SAE H1B C1B single 1.099 0.020
SAE N9A C8A single 1.337 0.020
SAE C4A N9A single 1.337 0.020
SAE C8A N7A double 1.350 0.020
SAE H8A C8A single 1.083 0.020
SAE N7A C5A single 1.350 0.020
SAE C5A C6A single 1.490 0.020
SAE C5A C4A double 1.490 0.020
SAE N6A C6A single 1.355 0.020
SAE C6A N1A double 1.350 0.020
SAE H61A N6A single 1.010 0.020
SAE H62A N6A single 1.010 0.020
SAE N1A C2A single 1.337 0.020
SAE C2A N3A double 1.337 0.020
SAE H2A C2A single 1.083 0.020
SAE N3A C4A single 1.355 0.020
SAE O3 PN single 1.610 0.020
SAE O1N PN deloc 1.510 0.020
SAE O2N PN deloc 1.510 0.020
SAE PN O5D single 1.610 0.020
SAE O5D C5D single 1.426 0.020
SAE C5D C4D single 1.524 0.020
SAE H51N C5D single 1.092 0.020
SAE H52N C5D single 1.092 0.020
SAE C4D O4D single 1.426 0.020
SAE C4D C3D single 1.524 0.020
SAE H4D C4D single 1.099 0.020
SAE O4D C1D single 1.426 0.020
SAE O3D C3D single 1.432 0.020
SAE C3D C2D single 1.524 0.020
SAE H3D C3D single 1.099 0.020
SAE HO3N O3D single 0.967 0.020
SAE O2D C2D single 1.432 0.020
SAE C2D C1D single 1.524 0.020
SAE H2D C2D single 1.099 0.020
SAE HO2N O2D single 0.967 0.020
SAE C1D C2N single 1.480 0.020
SAE H1D C1D single 1.099 0.020
SAE C2N N3N double 1.350 0.020
SAE C2N SE1N single 1.620 0.020
SAE N3N C4N single 1.350 0.020
SAE C5N C4N double 1.387 0.020
SAE C4N C6N single 1.490 0.020
SAE SE1N C5N single 1.620 0.020
SAE HN5 C5N single 1.083 0.020
SAE C6N O6N double 1.220 0.020
SAE N6N C6N single 1.332 0.020
SAE H61N N6N single 1.010 0.020
SAE H62N N6N single 1.010 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
SAE O6N C6N N6N 123.000 3.000
SAE O6N C6N C4N 120.500 3.000
SAE N6N C6N C4N 120.000 3.000
SAE C6N N6N H62N 120.000 3.000
SAE C6N N6N H61N 120.000 3.000
SAE H62N N6N H61N 120.000 3.000
SAE C6N C4N N3N 126.000 3.000
SAE C6N C4N C5N 126.000 3.000
SAE N3N C4N C5N 108.000 3.000
SAE C4N N3N C2N 108.000 3.000
SAE C4N C5N HN5 126.000 3.000
SAE C4N C5N SE1N 108.000 3.000
SAE HN5 C5N SE1N 108.000 3.000
SAE C5N SE1N C2N 98.000 3.000
SAE SE1N C2N C1D 108.000 3.000
SAE SE1N C2N N3N 108.000 3.000
SAE C1D C2N N3N 126.000 3.000
SAE C2N C1D H1D 109.470 3.000
SAE C2N C1D O4D 109.500 3.000
SAE C2N C1D C2D 109.470 3.000
SAE H1D C1D O4D 109.470 3.000
SAE H1D C1D C2D 108.340 3.000
SAE O4D C1D C2D 109.470 3.000
SAE C1D O4D C4D 111.800 3.000
SAE C1D C2D H2D 108.340 3.000
SAE C1D C2D O2D 109.470 3.000
SAE C1D C2D C3D 111.000 3.000
SAE H2D C2D O2D 109.470 3.000
SAE H2D C2D C3D 108.340 3.000
SAE O2D C2D C3D 109.470 3.000
SAE C2D O2D HO2N 109.470 3.000
SAE C2D C3D H3D 108.340 3.000
SAE C2D C3D O3D 109.470 3.000
SAE C2D C3D C4D 111.000 3.000
SAE H3D C3D O3D 109.470 3.000
SAE H3D C3D C4D 108.340 3.000
SAE O3D C3D C4D 109.470 3.000
SAE C3D O3D HO3N 109.470 3.000
SAE C3D C4D H4D 108.340 3.000
SAE C3D C4D C5D 111.000 3.000
SAE C3D C4D O4D 109.470 3.000
SAE H4D C4D C5D 108.340 3.000
SAE H4D C4D O4D 109.470 3.000
SAE C5D C4D O4D 109.470 3.000
SAE C4D C5D H51N 109.470 3.000
SAE C4D C5D H52N 109.470 3.000
SAE C4D C5D O5D 109.470 3.000
SAE H51N C5D H52N 107.900 3.000
SAE H51N C5D O5D 109.470 3.000
SAE H52N C5D O5D 109.470 3.000
SAE C5D O5D PN 120.500 3.000
SAE O5D PN O1N 108.200 3.000
SAE O5D PN O2N 108.200 3.000
SAE O5D PN O3 102.600 3.000
SAE O1N PN O2N 119.900 3.000
SAE O1N PN O3 108.200 3.000
SAE O2N PN O3 108.200 3.000
SAE PN O3 PA 120.500 3.000
SAE O3 PA O1A 108.200 3.000
SAE O3 PA O2A 108.200 3.000
SAE O3 PA O5B 102.600 3.000
SAE O1A PA O2A 119.900 3.000
SAE O1A PA O5B 108.200 3.000
SAE O2A PA O5B 108.200 3.000
SAE PA O5B C5B 120.500 3.000
SAE O5B C5B H51A 109.470 3.000
SAE O5B C5B H52A 109.470 3.000
SAE O5B C5B C4B 109.470 3.000
SAE H51A C5B H52A 107.900 3.000
SAE H51A C5B C4B 109.470 3.000
SAE H52A C5B C4B 109.470 3.000
SAE C5B C4B H4B 108.340 3.000
SAE C5B C4B C3B 111.000 3.000
SAE C5B C4B O4B 109.470 3.000
SAE H4B C4B C3B 108.340 3.000
SAE H4B C4B O4B 109.470 3.000
SAE C3B C4B O4B 109.470 3.000
SAE C4B C3B H3B 108.340 3.000
SAE C4B C3B O3B 109.470 3.000
SAE C4B C3B C2B 111.000 3.000
SAE H3B C3B O3B 109.470 3.000
SAE H3B C3B C2B 108.340 3.000
SAE O3B C3B C2B 109.470 3.000
SAE C3B O3B HO3A 109.470 3.000
SAE C3B C2B H2B 108.340 3.000
SAE C3B C2B O2B 109.470 3.000
SAE C3B C2B C1B 111.000 3.000
SAE H2B C2B O2B 109.470 3.000
SAE H2B C2B C1B 108.340 3.000
SAE O2B C2B C1B 109.470 3.000
SAE C2B O2B HO2A 109.470 3.000
SAE C2B C1B H1B 108.340 3.000
SAE C2B C1B O4B 109.470 3.000
SAE C2B C1B N9A 109.470 3.000
SAE H1B C1B O4B 109.470 3.000
SAE H1B C1B N9A 109.470 3.000
SAE O4B C1B N9A 109.470 3.000
SAE C1B O4B C4B 111.800 3.000
SAE C1B N9A C4A 126.000 3.000
SAE C1B N9A C8A 126.000 3.000
SAE C4A N9A C8A 108.000 3.000
SAE N9A C4A C5A 108.000 3.000
SAE N9A C4A N3A 132.000 3.000
SAE C5A C4A N3A 120.000 3.000
SAE C4A C5A N7A 108.000 3.000
SAE C4A C5A C6A 120.000 3.000
SAE N7A C5A C6A 132.000 3.000
SAE C5A N7A C8A 108.000 3.000
SAE N7A C8A H8A 126.000 3.000
SAE N7A C8A N9A 108.000 3.000
SAE H8A C8A N9A 126.000 3.000
SAE C4A N3A C2A 120.000 3.000
SAE N3A C2A H2A 120.000 3.000
SAE N3A C2A N1A 120.000 3.000
SAE H2A C2A N1A 120.000 3.000
SAE C2A N1A C6A 120.000 3.000
SAE N1A C6A N6A 120.000 3.000
SAE N1A C6A C5A 120.000 3.000
SAE N6A C6A C5A 120.000 3.000
SAE C6A N6A H62A 120.000 3.000
SAE C6A N6A H61A 120.000 3.000
SAE H62A N6A H61A 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
SAE CONST_1 O6N C6N N6N H61N 0.000 0.000 0
SAE var_1 O6N C6N C4N C5N 179.997 20.000 1
SAE CONST_2 C6N C4N N3N C2N 180.000 0.000 0
SAE CONST_3 C6N C4N C5N SE1N 180.000 0.000 0
SAE CONST_4 C4N C5N SE1N C2N 0.000 0.000 0
SAE CONST_5 C5N SE1N C2N C1D 180.000 0.000 0
SAE CONST_6 SE1N C2N N3N C4N 0.000 0.000 0
SAE var_2 SE1N C2N C1D C2D -58.468 20.000 1
SAE var_3 C2N C1D O4D C4D -150.000 20.000 1
SAE var_4 C2N C1D C2D C3D 150.000 20.000 3
SAE var_5 C1D C2D O2D HO2N 65.371 20.000 1
SAE var_6 C1D C2D C3D C4D 0.000 20.000 3
SAE var_7 C2D C3D O3D HO3N 65.334 20.000 1
SAE var_8 C2D C3D C4D C5D -150.000 20.000 3
SAE var_9 C3D C4D O4D C1D 30.000 20.000 1
SAE var_10 C3D C4D C5D O5D 176.884 20.000 3
SAE var_11 C4D C5D O5D PN 179.980 20.000 1
SAE var_12 C5D O5D PN O3 179.974 20.000 1
SAE var_13 O5D PN O3 PA 179.997 20.000 1
SAE var_14 PN O3 PA O5B -179.984 20.000 1
SAE var_15 O3 PA O5B C5B -179.993 20.000 1
SAE var_16 PA O5B C5B C4B -179.985 20.000 1
SAE var_17 O5B C5B C4B C3B 179.713 20.000 3
SAE var_18 C5B C4B O4B C1B 150.000 20.000 1
SAE var_19 C5B C4B C3B C2B -120.000 20.000 3
SAE var_20 C4B C3B O3B HO3A 176.225 20.000 1
SAE var_21 C4B C3B C2B C1B -30.000 20.000 3
SAE var_22 C3B C2B O2B HO2A -67.246 20.000 1
SAE var_23 C3B C2B C1B N9A 150.000 20.000 3
SAE var_24 C2B C1B O4B C4B -30.000 20.000 1
SAE var_25 C2B C1B N9A C4A 94.030 20.000 1
SAE CONST_7 C1B N9A C8A N7A 180.000 0.000 0
SAE CONST_8 C1B N9A C4A N3A 0.000 0.000 0
SAE CONST_9 N9A C4A C5A N7A 0.000 0.000 0
SAE CONST_10 C4A C5A C6A N1A 0.000 0.000 0
SAE CONST_11 C4A C5A N7A C8A 0.000 0.000 0
SAE CONST_12 C5A N7A C8A N9A 0.000 0.000 0
SAE CONST_13 N9A C4A N3A C2A 180.000 0.000 0
SAE CONST_14 C4A N3A C2A N1A 0.000 0.000 0
SAE CONST_15 N3A C2A N1A C6A 0.000 0.000 0
SAE CONST_16 C2A N1A C6A N6A 180.000 0.000 0
SAE CONST_17 N1A C6A N6A H61A 0.106 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
SAE chir_01 C4B C5B O4B C3B negativ
SAE chir_02 C3B C4B O3B C2B negativ
SAE chir_03 C2B C3B O2B C1B negativ
SAE chir_04 C1B O4B C2B N9A positiv
SAE chir_05 C4D C5D O4D C3D negativ
SAE chir_06 C3D C4D O3D C2D negativ
SAE chir_07 C2D C3D O2D C1D negativ
SAE chir_08 C1D O4D C2D C2N 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
SAE plan-1 N9A 0.020
SAE plan-1 C1B 0.020
SAE plan-1 C8A 0.020
SAE plan-1 C4A 0.020
SAE plan-1 N7A 0.020
SAE plan-1 H8A 0.020
SAE plan-1 C5A 0.020
SAE plan-1 C6A 0.020
SAE plan-1 N1A 0.020
SAE plan-1 C2A 0.020
SAE plan-1 N3A 0.020
SAE plan-1 N6A 0.020
SAE plan-1 H2A 0.020
SAE plan-1 H62A 0.020
SAE plan-1 H61A 0.020
SAE plan-2 N6A 0.020
SAE plan-2 C6A 0.020
SAE plan-2 H61A 0.020
SAE plan-2 H62A 0.020
SAE plan-3 C2N 0.020
SAE plan-3 C1D 0.020
SAE plan-3 N3N 0.020
SAE plan-3 SE1N 0.020
SAE plan-3 C4N 0.020
SAE plan-3 C5N 0.020
SAE plan-3 C6N 0.020
SAE plan-3 HN5 0.020
SAE plan-4 C6N 0.020
SAE plan-4 C4N 0.020
SAE plan-4 O6N 0.020
SAE plan-4 N6N 0.020
SAE plan-4 H62N 0.020
SAE plan-4 H61N 0.020
SAE plan-5 N6N 0.020
SAE plan-5 C6N 0.020
SAE plan-5 H61N 0.020
SAE plan-5 H62N 0.020
# ------------------------------------------------------
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