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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
XYQ XYQ '. ' non-polymer 62 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XYQ
#
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
XYQ OA1 O OP -0.500 0.000 0.000 0.000
XYQ PA P P 0.000 -1.339 0.635 -0.060
XYQ OA2 O OP -0.500 -1.525 1.511 1.122
XYQ ON3 O O2 0.000 -2.474 -0.508 -0.066
XYQ PN P P 0.000 -2.064 -1.576 1.068
XYQ ON2 O OP -0.500 -0.937 -2.407 0.580
XYQ ON1 O OP -0.500 -1.653 -0.857 2.298
XYQ O5N O O2 0.000 -3.326 -2.522 1.394
XYQ C5N C CH2 0.000 -2.940 -3.363 2.482
XYQ H5N1 H H 0.000 -2.683 -2.746 3.346
XYQ H5N2 H H 0.000 -2.072 -3.959 2.191
XYQ C4N C CH1 0.000 -4.101 -4.293 2.845
XYQ H4N H H 0.000 -5.004 -3.707 3.065
XYQ C3N C CH1 0.000 -3.724 -5.178 4.060
XYQ H3N H H 0.000 -2.669 -5.484 4.013
XYQ O3N O OH1 0.000 -4.012 -4.512 5.291
XYQ HO3N H H 0.000 -3.768 -5.084 6.031
XYQ C2N C CH1 0.000 -4.668 -6.393 3.844
XYQ H2N H H 0.000 -4.236 -7.306 4.278
XYQ O2N O OH1 0.000 -5.963 -6.135 4.390
XYQ HO2N H H 0.000 -6.532 -6.903 4.245
XYQ O4N O O2 0.000 -4.354 -5.215 1.773
XYQ C1N C CH1 0.000 -4.728 -6.492 2.305
XYQ H1N H H 0.000 -4.008 -7.249 1.964
XYQ OH O O2 -0.500 -6.092 -6.847 1.797
XYQ CH C C 0.000 -6.318 -7.155 0.605
XYQ CH3 C CH3 0.000 -7.718 -7.501 0.167
XYQ HH33 H H 0.000 -8.064 -8.339 0.716
XYQ HH32 H H 0.000 -8.359 -6.676 0.344
XYQ HH31 H H 0.000 -7.719 -7.733 -0.866
XYQ O5 O O -0.500 -5.381 -7.174 -0.224
XYQ O5A O O2 0.000 -1.456 1.513 -1.404
XYQ C5A C CH2 0.000 -0.357 2.427 -1.397
XYQ H5A1 H H 0.000 0.580 1.868 -1.379
XYQ H5A2 H H 0.000 -0.419 3.062 -0.510
XYQ C4A C CH1 0.000 -0.409 3.298 -2.654
XYQ H4A H H 0.000 -0.450 2.661 -3.548
XYQ C3A C CH1 0.000 0.834 4.206 -2.715
XYQ H3A H H 0.000 1.457 4.065 -1.820
XYQ O3A O OH1 0.000 1.594 3.946 -3.897
XYQ HO3A H H 0.000 2.335 4.565 -3.946
XYQ C2A C CH1 0.000 0.251 5.642 -2.749
XYQ H2A H H 0.000 0.248 6.087 -1.745
XYQ O2A O OH1 0.000 0.974 6.464 -3.668
XYQ HO2A H H 0.000 1.871 6.605 -3.337
XYQ C1A C CH1 0.000 -1.195 5.393 -3.248
XYQ H1A H H 0.000 -1.213 5.284 -4.342
XYQ O4A O O2 0.000 -1.564 4.152 -2.609
XYQ N9 N NR5 0.000 -2.085 6.477 -2.824
XYQ C4 C CR56 0.000 -2.337 7.636 -3.513
XYQ N3 N NRD6 0.000 -1.939 8.144 -4.674
XYQ C2 C CR16 0.000 -2.377 9.318 -5.080
XYQ H2 H H 0.000 -2.028 9.704 -6.030
XYQ N1 N NRD6 0.000 -3.226 10.040 -4.373
XYQ C6 C CR6 0.000 -3.685 9.612 -3.201
XYQ N6 N NH2 0.000 -4.575 10.377 -2.466
XYQ HN62 H H 0.000 -4.889 11.278 -2.813
XYQ HN61 H H 0.000 -4.923 10.046 -1.572
XYQ C5 C CR56 0.000 -3.246 8.365 -2.725
XYQ N7 N NRD5 0.000 -3.489 7.630 -1.613
XYQ C8 C CR15 0.000 -2.809 6.521 -1.670
XYQ H8 H H 0.000 -2.818 5.747 -0.912
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
XYQ OA1 n/a PA START
XYQ PA OA1 O5A .
XYQ OA2 PA . .
XYQ ON3 PA PN .
XYQ PN ON3 O5N .
XYQ ON2 PN . .
XYQ ON1 PN . .
XYQ O5N PN C5N .
XYQ C5N O5N C4N .
XYQ H5N1 C5N . .
XYQ H5N2 C5N . .
XYQ C4N C5N O4N .
XYQ H4N C4N . .
XYQ C3N C4N C2N .
XYQ H3N C3N . .
XYQ O3N C3N HO3N .
XYQ HO3N O3N . .
XYQ C2N C3N O2N .
XYQ H2N C2N . .
XYQ O2N C2N HO2N .
XYQ HO2N O2N . .
XYQ O4N C4N C1N .
XYQ C1N O4N OH .
XYQ H1N C1N . .
XYQ OH C1N CH .
XYQ CH OH O5 .
XYQ CH3 CH HH31 .
XYQ HH33 CH3 . .
XYQ HH32 CH3 . .
XYQ HH31 CH3 . .
XYQ O5 CH . .
XYQ O5A PA C5A .
XYQ C5A O5A C4A .
XYQ H5A1 C5A . .
XYQ H5A2 C5A . .
XYQ C4A C5A C3A .
XYQ H4A C4A . .
XYQ C3A C4A C2A .
XYQ H3A C3A . .
XYQ O3A C3A HO3A .
XYQ HO3A O3A . .
XYQ C2A C3A C1A .
XYQ H2A C2A . .
XYQ O2A C2A HO2A .
XYQ HO2A O2A . .
XYQ C1A C2A N9 .
XYQ H1A C1A . .
XYQ O4A C1A . .
XYQ N9 C1A C4 .
XYQ C4 N9 N3 .
XYQ N3 C4 C2 .
XYQ C2 N3 N1 .
XYQ H2 C2 . .
XYQ N1 C2 C6 .
XYQ C6 N1 C5 .
XYQ N6 C6 HN61 .
XYQ HN62 N6 . .
XYQ HN61 N6 . .
XYQ C5 C6 N7 .
XYQ N7 C5 C8 .
XYQ C8 N7 H8 .
XYQ H8 C8 . END
XYQ C1N C2N . ADD
XYQ C4A O4A . ADD
XYQ N9 C8 . ADD
XYQ C5 C4 . 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
XYQ O5 CH deloc 1.220 0.020
XYQ CH3 CH single 1.500 0.020
XYQ CH OH deloc 1.454 0.020
XYQ HH31 CH3 single 1.059 0.020
XYQ HH32 CH3 single 1.059 0.020
XYQ HH33 CH3 single 1.059 0.020
XYQ OH C1N single 1.426 0.020
XYQ C1N C2N single 1.524 0.020
XYQ C1N O4N single 1.426 0.020
XYQ H1N C1N single 1.099 0.020
XYQ C2N C3N single 1.524 0.020
XYQ O2N C2N single 1.432 0.020
XYQ H2N C2N single 1.099 0.020
XYQ O3N C3N single 1.432 0.020
XYQ C3N C4N single 1.524 0.020
XYQ H3N C3N single 1.099 0.020
XYQ HO3N O3N single 0.967 0.020
XYQ HO2N O2N single 0.967 0.020
XYQ O4N C4N single 1.426 0.020
XYQ C4N C5N single 1.524 0.020
XYQ H4N C4N single 1.099 0.020
XYQ C5N O5N single 1.426 0.020
XYQ H5N1 C5N single 1.092 0.020
XYQ H5N2 C5N single 1.092 0.020
XYQ O5N PN single 1.610 0.020
XYQ ON2 PN deloc 1.510 0.020
XYQ ON1 PN deloc 1.510 0.020
XYQ PN ON3 single 1.610 0.020
XYQ ON3 PA single 1.610 0.020
XYQ OA2 PA deloc 1.510 0.020
XYQ O5A PA single 1.610 0.020
XYQ PA OA1 deloc 1.510 0.020
XYQ C5A O5A single 1.426 0.020
XYQ C4A C5A single 1.524 0.020
XYQ H5A1 C5A single 1.092 0.020
XYQ H5A2 C5A single 1.092 0.020
XYQ C4A O4A single 1.426 0.020
XYQ C3A C4A single 1.524 0.020
XYQ H4A C4A single 1.099 0.020
XYQ O4A C1A single 1.426 0.020
XYQ N9 C1A single 1.485 0.020
XYQ C1A C2A single 1.524 0.020
XYQ H1A C1A single 1.099 0.020
XYQ N9 C8 single 1.337 0.020
XYQ C4 N9 single 1.337 0.020
XYQ C8 N7 double 1.350 0.020
XYQ H8 C8 single 1.083 0.020
XYQ N7 C5 single 1.350 0.020
XYQ C5 C4 single 1.490 0.020
XYQ C5 C6 double 1.490 0.020
XYQ N3 C4 double 1.355 0.020
XYQ C2 N3 single 1.337 0.020
XYQ N1 C2 double 1.337 0.020
XYQ H2 C2 single 1.083 0.020
XYQ C6 N1 single 1.350 0.020
XYQ N6 C6 single 1.355 0.020
XYQ HN61 N6 single 1.010 0.020
XYQ HN62 N6 single 1.010 0.020
XYQ C2A C3A single 1.524 0.020
XYQ O2A C2A single 1.432 0.020
XYQ H2A C2A single 1.099 0.020
XYQ O3A C3A single 1.432 0.020
XYQ H3A C3A single 1.099 0.020
XYQ HO3A O3A single 0.967 0.020
XYQ HO2A O2A 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
XYQ OA1 PA OA2 119.900 3.000
XYQ OA1 PA ON3 108.200 3.000
XYQ OA1 PA O5A 108.200 3.000
XYQ OA2 PA ON3 108.200 3.000
XYQ OA2 PA O5A 108.200 3.000
XYQ ON3 PA O5A 102.600 3.000
XYQ PA ON3 PN 120.500 3.000
XYQ ON3 PN ON2 108.200 3.000
XYQ ON3 PN ON1 108.200 3.000
XYQ ON3 PN O5N 102.600 3.000
XYQ ON2 PN ON1 119.900 3.000
XYQ ON2 PN O5N 108.200 3.000
XYQ ON1 PN O5N 108.200 3.000
XYQ PN O5N C5N 120.500 3.000
XYQ O5N C5N H5N1 109.470 3.000
XYQ O5N C5N H5N2 109.470 3.000
XYQ O5N C5N C4N 109.470 3.000
XYQ H5N1 C5N H5N2 107.900 3.000
XYQ H5N1 C5N C4N 109.470 3.000
XYQ H5N2 C5N C4N 109.470 3.000
XYQ C5N C4N H4N 108.340 3.000
XYQ C5N C4N C3N 111.000 3.000
XYQ C5N C4N O4N 109.470 3.000
XYQ H4N C4N C3N 108.340 3.000
XYQ H4N C4N O4N 109.470 3.000
XYQ C3N C4N O4N 109.470 3.000
XYQ C4N C3N H3N 108.340 3.000
XYQ C4N C3N O3N 109.470 3.000
XYQ C4N C3N C2N 111.000 3.000
XYQ H3N C3N O3N 109.470 3.000
XYQ H3N C3N C2N 108.340 3.000
XYQ O3N C3N C2N 109.470 3.000
XYQ C3N O3N HO3N 109.470 3.000
XYQ C3N C2N H2N 108.340 3.000
XYQ C3N C2N O2N 109.470 3.000
XYQ C3N C2N C1N 111.000 3.000
XYQ H2N C2N O2N 109.470 3.000
XYQ H2N C2N C1N 108.340 3.000
XYQ O2N C2N C1N 109.470 3.000
XYQ C2N O2N HO2N 109.470 3.000
XYQ C4N O4N C1N 111.800 3.000
XYQ O4N C1N H1N 109.470 3.000
XYQ O4N C1N OH 109.470 3.000
XYQ O4N C1N C2N 109.470 3.000
XYQ H1N C1N OH 109.470 3.000
XYQ H1N C1N C2N 108.340 3.000
XYQ OH C1N C2N 109.470 3.000
XYQ C1N OH CH 111.800 3.000
XYQ OH CH CH3 120.000 3.000
XYQ OH CH O5 119.000 3.000
XYQ CH3 CH O5 123.000 3.000
XYQ CH CH3 HH33 109.470 3.000
XYQ CH CH3 HH32 109.470 3.000
XYQ CH CH3 HH31 109.470 3.000
XYQ HH33 CH3 HH32 109.470 3.000
XYQ HH33 CH3 HH31 109.470 3.000
XYQ HH32 CH3 HH31 109.470 3.000
XYQ PA O5A C5A 120.500 3.000
XYQ O5A C5A H5A1 109.470 3.000
XYQ O5A C5A H5A2 109.470 3.000
XYQ O5A C5A C4A 109.470 3.000
XYQ H5A1 C5A H5A2 107.900 3.000
XYQ H5A1 C5A C4A 109.470 3.000
XYQ H5A2 C5A C4A 109.470 3.000
XYQ C5A C4A H4A 108.340 3.000
XYQ C5A C4A C3A 111.000 3.000
XYQ C5A C4A O4A 109.470 3.000
XYQ H4A C4A C3A 108.340 3.000
XYQ H4A C4A O4A 109.470 3.000
XYQ C3A C4A O4A 109.470 3.000
XYQ C4A C3A H3A 108.340 3.000
XYQ C4A C3A O3A 109.470 3.000
XYQ C4A C3A C2A 111.000 3.000
XYQ H3A C3A O3A 109.470 3.000
XYQ H3A C3A C2A 108.340 3.000
XYQ O3A C3A C2A 109.470 3.000
XYQ C3A O3A HO3A 109.470 3.000
XYQ C3A C2A H2A 108.340 3.000
XYQ C3A C2A O2A 109.470 3.000
XYQ C3A C2A C1A 111.000 3.000
XYQ H2A C2A O2A 109.470 3.000
XYQ H2A C2A C1A 108.340 3.000
XYQ O2A C2A C1A 109.470 3.000
XYQ C2A O2A HO2A 109.470 3.000
XYQ C2A C1A H1A 108.340 3.000
XYQ C2A C1A O4A 109.470 3.000
XYQ C2A C1A N9 109.470 3.000
XYQ H1A C1A O4A 109.470 3.000
XYQ H1A C1A N9 109.470 3.000
XYQ O4A C1A N9 109.470 3.000
XYQ C1A O4A C4A 111.800 3.000
XYQ C1A N9 C4 126.000 3.000
XYQ C1A N9 C8 126.000 3.000
XYQ C4 N9 C8 108.000 3.000
XYQ N9 C4 N3 132.000 3.000
XYQ N9 C4 C5 108.000 3.000
XYQ N3 C4 C5 120.000 3.000
XYQ C4 N3 C2 120.000 3.000
XYQ N3 C2 H2 120.000 3.000
XYQ N3 C2 N1 120.000 3.000
XYQ H2 C2 N1 120.000 3.000
XYQ C2 N1 C6 120.000 3.000
XYQ N1 C6 N6 120.000 3.000
XYQ N1 C6 C5 120.000 3.000
XYQ N6 C6 C5 120.000 3.000
XYQ C6 N6 HN62 120.000 3.000
XYQ C6 N6 HN61 120.000 3.000
XYQ HN62 N6 HN61 120.000 3.000
XYQ C6 C5 N7 132.000 3.000
XYQ C6 C5 C4 120.000 3.000
XYQ N7 C5 C4 108.000 3.000
XYQ C5 N7 C8 108.000 3.000
XYQ N7 C8 H8 126.000 3.000
XYQ N7 C8 N9 108.000 3.000
XYQ H8 C8 N9 126.000 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
XYQ var_1 OA1 PA ON3 PN 45.037 20.000 1
XYQ var_2 PA ON3 PN O5N 165.001 20.000 1
XYQ var_3 ON3 PN O5N C5N -174.991 20.000 1
XYQ var_4 PN O5N C5N C4N 179.997 20.000 1
XYQ var_5 O5N C5N C4N O4N 66.477 20.000 3
XYQ var_6 C5N C4N C3N C2N -150.000 20.000 3
XYQ var_7 C4N C3N O3N HO3N 179.983 20.000 1
XYQ var_8 C4N C3N C2N O2N -90.000 20.000 3
XYQ var_9 C3N C2N O2N HO2N 179.992 20.000 1
XYQ var_10 C5N C4N O4N C1N 150.000 20.000 1
XYQ var_11 C4N O4N C1N OH 120.000 20.000 1
XYQ var_12 O4N C1N C2N C3N -30.000 20.000 3
XYQ var_13 O4N C1N OH CH 70.604 20.000 1
XYQ var_14 C1N OH CH O5 -0.019 20.000 1
XYQ var_15 OH CH CH3 HH31 179.983 20.000 1
XYQ var_16 OA1 PA O5A C5A -55.096 20.000 1
XYQ var_17 PA O5A C5A C4A -179.952 20.000 1
XYQ var_18 O5A C5A C4A C3A -175.303 20.000 3
XYQ var_19 C5A C4A O4A C1A 150.000 20.000 1
XYQ var_20 C5A C4A C3A C2A -120.000 20.000 3
XYQ var_21 C4A C3A O3A HO3A 176.221 20.000 1
XYQ var_22 C4A C3A C2A C1A -30.000 20.000 3
XYQ var_23 C3A C2A O2A HO2A -67.323 20.000 1
XYQ var_24 C3A C2A C1A N9 150.000 20.000 3
XYQ var_25 C2A C1A O4A C4A -30.000 20.000 1
XYQ var_26 C2A C1A N9 C4 89.094 20.000 1
XYQ CONST_1 C1A N9 C8 N7 180.000 0.000 0
XYQ CONST_2 C1A N9 C4 N3 0.000 0.000 0
XYQ CONST_3 N9 C4 N3 C2 180.000 0.000 0
XYQ CONST_4 C4 N3 C2 N1 0.000 0.000 0
XYQ CONST_5 N3 C2 N1 C6 0.000 0.000 0
XYQ CONST_6 C2 N1 C6 C5 0.000 0.000 0
XYQ CONST_7 N1 C6 N6 HN61 -179.991 0.000 0
XYQ CONST_8 N1 C6 C5 N7 180.000 0.000 0
XYQ CONST_9 C6 C5 C4 N9 180.000 0.000 0
XYQ CONST_10 C6 C5 N7 C8 180.000 0.000 0
XYQ CONST_11 C5 N7 C8 N9 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
XYQ chir_01 C1N OH C2N O4N positiv
XYQ chir_02 C2N C1N C3N O2N negativ
XYQ chir_03 C3N C2N O3N C4N positiv
XYQ chir_04 C4N C3N O4N C5N positiv
XYQ chir_05 C4A C5A O4A C3A negativ
XYQ chir_06 C1A O4A N9 C2A negativ
XYQ chir_07 C2A C1A C3A O2A negativ
XYQ chir_08 C3A C4A C2A O3A 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
XYQ plan-1 CH 0.020
XYQ plan-1 O5 0.020
XYQ plan-1 CH3 0.020
XYQ plan-1 OH 0.020
XYQ plan-2 N9 0.020
XYQ plan-2 C1A 0.020
XYQ plan-2 C8 0.020
XYQ plan-2 C4 0.020
XYQ plan-2 N7 0.020
XYQ plan-2 H8 0.020
XYQ plan-2 C5 0.020
XYQ plan-2 C6 0.020
XYQ plan-2 N3 0.020
XYQ plan-2 C2 0.020
XYQ plan-2 N1 0.020
XYQ plan-2 H2 0.020
XYQ plan-2 N6 0.020
XYQ plan-2 HN62 0.020
XYQ plan-2 HN61 0.020
XYQ plan-3 N6 0.020
XYQ plan-3 C6 0.020
XYQ plan-3 HN61 0.020
XYQ plan-3 HN62 0.020
# ------------------------------------------------------
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