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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
DYP DYP '1-[1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)' non-polymer 59 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DYP
#
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
DYP OBF O O 0.000 0.000 0.000 0.000
DYP CAW C C 0.000 -0.366 -0.210 -1.132
DYP CAX C CH2 0.000 0.317 0.481 -2.284
DYP HAX1 H H 0.000 -0.413 1.082 -2.831
DYP HAX2 H H 0.000 0.746 -0.267 -2.954
DYP CAY C CH3 0.000 1.428 1.387 -1.750
DYP HAY3 H H 0.000 2.138 0.806 -1.219
DYP HAY2 H H 0.000 1.910 1.876 -2.558
DYP HAY1 H H 0.000 1.014 2.114 -1.098
DYP CAV C CH1 0.000 -1.503 -1.163 -1.392
DYP HAV H H 0.000 -1.324 -1.703 -2.332
DYP CAI C CH2 0.000 -2.816 -0.380 -1.490
DYP HAI1 H H 0.000 -2.783 0.281 -2.358
DYP HAI2 H H 0.000 -2.956 0.215 -0.586
DYP CAH C CH2 0.000 -3.978 -1.363 -1.640
DYP HAH1 H H 0.000 -3.823 -1.971 -2.534
DYP HAH2 H H 0.000 -4.912 -0.805 -1.738
DYP NAG N NT 0.000 -4.048 -2.233 -0.461
DYP CAT C CH2 0.000 -2.833 -3.054 -0.452
DYP HAT1 H H 0.000 -2.743 -3.575 -1.408
DYP HAT2 H H 0.000 -2.899 -3.787 0.355
DYP CAU C CH2 0.000 -1.608 -2.164 -0.237
DYP HAU2 H H 0.000 -0.708 -2.782 -0.206
DYP HAU1 H H 0.000 -1.709 -1.624 0.707
DYP CAF C CH2 0.000 -5.176 -3.149 -0.678
DYP HAF1 H H 0.000 -5.106 -3.984 0.022
DYP HAF2 H H 0.000 -5.144 -3.530 -1.701
DYP CAE C CR6 0.000 -6.471 -2.412 -0.454
DYP CAD C CR16 0.000 -7.041 -2.386 0.805
DYP HAD H H 0.000 -6.558 -2.898 1.628
DYP CAC C CR16 0.000 -8.225 -1.707 1.015
DYP HAC H H 0.000 -8.667 -1.680 2.003
DYP CAQ C CR6 0.000 -8.850 -1.059 -0.045
DYP CAR C CR16 0.000 -8.277 -1.093 -1.310
DYP HAR H H 0.000 -8.761 -0.589 -2.137
DYP CAS C CR16 0.000 -7.090 -1.769 -1.511
DYP HAS H H 0.000 -6.642 -1.796 -2.497
DYP N10 N NH1 0.000 -10.051 -0.377 0.162
DYP H10 H H 0.000 -10.504 0.093 -0.608
DYP C9 C CH2 0.000 -10.654 -0.343 1.497
DYP H91 H H 0.000 -9.959 0.125 2.197
DYP H92 H H 0.000 -10.868 -1.362 1.825
DYP C6 C CR6 0.000 -11.933 0.451 1.451
DYP N5 N NRD6 0.000 -11.893 1.761 1.576
DYP C4A C CR66 0.000 -13.023 2.459 1.529
DYP C8A C CR66 0.000 -14.262 1.792 1.357
DYP N8 N NRD6 0.000 -14.280 0.463 1.237
DYP C7 C CR16 0.000 -13.150 -0.209 1.280
DYP H7 H H 0.000 -13.164 -1.288 1.182
DYP C4 C CR6 0.000 -13.043 3.916 1.658
DYP N4 N NH2 0.000 -11.879 4.633 1.830
DYP HN42 H H 0.000 -10.984 4.156 1.870
DYP HN41 H H 0.000 -11.905 5.643 1.917
DYP N3 N NRD6 0.000 -14.220 4.524 1.604
DYP C2 C CR6 0.000 -15.346 3.835 1.439
DYP N1 N NRD6 0.000 -15.383 2.522 1.319
DYP N2 N NH2 0.000 -16.538 4.531 1.392
DYP HN22 H H 0.000 -16.548 5.542 1.481
DYP HN21 H H 0.000 -17.417 4.039 1.267
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
DYP OBF n/a CAW START
DYP CAW OBF CAV .
DYP CAX CAW CAY .
DYP HAX1 CAX . .
DYP HAX2 CAX . .
DYP CAY CAX HAY1 .
DYP HAY3 CAY . .
DYP HAY2 CAY . .
DYP HAY1 CAY . .
DYP CAV CAW CAI .
DYP HAV CAV . .
DYP CAI CAV CAH .
DYP HAI1 CAI . .
DYP HAI2 CAI . .
DYP CAH CAI NAG .
DYP HAH1 CAH . .
DYP HAH2 CAH . .
DYP NAG CAH CAF .
DYP CAT NAG CAU .
DYP HAT1 CAT . .
DYP HAT2 CAT . .
DYP CAU CAT HAU1 .
DYP HAU2 CAU . .
DYP HAU1 CAU . .
DYP CAF NAG CAE .
DYP HAF1 CAF . .
DYP HAF2 CAF . .
DYP CAE CAF CAD .
DYP CAD CAE CAC .
DYP HAD CAD . .
DYP CAC CAD CAQ .
DYP HAC CAC . .
DYP CAQ CAC N10 .
DYP CAR CAQ CAS .
DYP HAR CAR . .
DYP CAS CAR HAS .
DYP HAS CAS . .
DYP N10 CAQ C9 .
DYP H10 N10 . .
DYP C9 N10 C6 .
DYP H91 C9 . .
DYP H92 C9 . .
DYP C6 C9 N5 .
DYP N5 C6 C4A .
DYP C4A N5 C4 .
DYP C8A C4A N8 .
DYP N8 C8A C7 .
DYP C7 N8 H7 .
DYP H7 C7 . .
DYP C4 C4A N3 .
DYP N4 C4 HN41 .
DYP HN42 N4 . .
DYP HN41 N4 . .
DYP N3 C4 C2 .
DYP C2 N3 N2 .
DYP N1 C2 . .
DYP N2 C2 HN21 .
DYP HN22 N2 . .
DYP HN21 N2 . END
DYP CAV CAU . ADD
DYP CAE CAS . ADD
DYP C6 C7 . ADD
DYP C8A N1 . 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
DYP CAY CAX single 1.513 0.020
DYP HAY1 CAY single 1.059 0.020
DYP HAY2 CAY single 1.059 0.020
DYP HAY3 CAY single 1.059 0.020
DYP CAX CAW single 1.510 0.020
DYP HAX1 CAX single 1.092 0.020
DYP HAX2 CAX single 1.092 0.020
DYP CAW OBF double 1.220 0.020
DYP CAV CAW single 1.500 0.020
DYP CAV CAU single 1.524 0.020
DYP CAI CAV single 1.524 0.020
DYP HAV CAV single 1.099 0.020
DYP CAU CAT single 1.524 0.020
DYP HAU1 CAU single 1.092 0.020
DYP HAU2 CAU single 1.092 0.020
DYP CAT NAG single 1.469 0.020
DYP HAT1 CAT single 1.092 0.020
DYP HAT2 CAT single 1.092 0.020
DYP CAH CAI single 1.524 0.020
DYP HAI1 CAI single 1.092 0.020
DYP HAI2 CAI single 1.092 0.020
DYP NAG CAH single 1.469 0.020
DYP HAH1 CAH single 1.092 0.020
DYP HAH2 CAH single 1.092 0.020
DYP CAF NAG single 1.469 0.020
DYP CAE CAF single 1.511 0.020
DYP HAF1 CAF single 1.092 0.020
DYP HAF2 CAF single 1.092 0.020
DYP CAE CAS single 1.390 0.020
DYP CAD CAE double 1.390 0.020
DYP CAS CAR double 1.390 0.020
DYP HAS CAS single 1.083 0.020
DYP CAR CAQ single 1.390 0.020
DYP HAR CAR single 1.083 0.020
DYP CAC CAD single 1.390 0.020
DYP HAD CAD single 1.083 0.020
DYP CAQ CAC double 1.390 0.020
DYP HAC CAC single 1.083 0.020
DYP N10 CAQ single 1.350 0.020
DYP C9 N10 single 1.450 0.020
DYP H10 N10 single 1.010 0.020
DYP C6 C9 single 1.511 0.020
DYP H91 C9 single 1.092 0.020
DYP H92 C9 single 1.092 0.020
DYP C6 C7 single 1.390 0.020
DYP N5 C6 double 1.350 0.020
DYP C7 N8 double 1.337 0.020
DYP H7 C7 single 1.083 0.020
DYP N8 C8A single 1.350 0.020
DYP C8A N1 single 1.350 0.020
DYP C8A C4A double 1.490 0.020
DYP N1 C2 double 1.350 0.020
DYP N2 C2 single 1.355 0.020
DYP C2 N3 single 1.350 0.020
DYP HN21 N2 single 1.010 0.020
DYP HN22 N2 single 1.010 0.020
DYP N3 C4 double 1.350 0.020
DYP N4 C4 single 1.355 0.020
DYP C4 C4A single 1.490 0.020
DYP HN41 N4 single 1.010 0.020
DYP HN42 N4 single 1.010 0.020
DYP C4A N5 single 1.350 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
DYP OBF CAW CAX 120.500 3.000
DYP OBF CAW CAV 120.500 3.000
DYP CAX CAW CAV 120.000 3.000
DYP CAW CAX HAX1 109.470 3.000
DYP CAW CAX HAX2 109.470 3.000
DYP CAW CAX CAY 109.500 3.000
DYP HAX1 CAX HAX2 107.900 3.000
DYP HAX1 CAX CAY 109.470 3.000
DYP HAX2 CAX CAY 109.470 3.000
DYP CAX CAY HAY3 109.470 3.000
DYP CAX CAY HAY2 109.470 3.000
DYP CAX CAY HAY1 109.470 3.000
DYP HAY3 CAY HAY2 109.470 3.000
DYP HAY3 CAY HAY1 109.470 3.000
DYP HAY2 CAY HAY1 109.470 3.000
DYP CAW CAV HAV 108.810 3.000
DYP CAW CAV CAI 109.470 3.000
DYP CAW CAV CAU 109.470 3.000
DYP HAV CAV CAI 108.340 3.000
DYP HAV CAV CAU 108.340 3.000
DYP CAI CAV CAU 109.470 3.000
DYP CAV CAI HAI1 109.470 3.000
DYP CAV CAI HAI2 109.470 3.000
DYP CAV CAI CAH 111.000 3.000
DYP HAI1 CAI HAI2 107.900 3.000
DYP HAI1 CAI CAH 109.470 3.000
DYP HAI2 CAI CAH 109.470 3.000
DYP CAI CAH HAH1 109.470 3.000
DYP CAI CAH HAH2 109.470 3.000
DYP CAI CAH NAG 109.470 3.000
DYP HAH1 CAH HAH2 107.900 3.000
DYP HAH1 CAH NAG 109.470 3.000
DYP HAH2 CAH NAG 109.470 3.000
DYP CAH NAG CAT 109.470 3.000
DYP CAH NAG CAF 109.470 3.000
DYP CAT NAG CAF 109.470 3.000
DYP NAG CAT HAT1 109.470 3.000
DYP NAG CAT HAT2 109.470 3.000
DYP NAG CAT CAU 109.470 3.000
DYP HAT1 CAT HAT2 107.900 3.000
DYP HAT1 CAT CAU 109.470 3.000
DYP HAT2 CAT CAU 109.470 3.000
DYP CAT CAU HAU2 109.470 3.000
DYP CAT CAU HAU1 109.470 3.000
DYP CAT CAU CAV 111.000 3.000
DYP HAU2 CAU HAU1 107.900 3.000
DYP HAU2 CAU CAV 109.470 3.000
DYP HAU1 CAU CAV 109.470 3.000
DYP NAG CAF HAF1 109.470 3.000
DYP NAG CAF HAF2 109.470 3.000
DYP NAG CAF CAE 109.500 3.000
DYP HAF1 CAF HAF2 107.900 3.000
DYP HAF1 CAF CAE 109.470 3.000
DYP HAF2 CAF CAE 109.470 3.000
DYP CAF CAE CAD 120.000 3.000
DYP CAF CAE CAS 120.000 3.000
DYP CAD CAE CAS 120.000 3.000
DYP CAE CAD HAD 120.000 3.000
DYP CAE CAD CAC 120.000 3.000
DYP HAD CAD CAC 120.000 3.000
DYP CAD CAC HAC 120.000 3.000
DYP CAD CAC CAQ 120.000 3.000
DYP HAC CAC CAQ 120.000 3.000
DYP CAC CAQ CAR 120.000 3.000
DYP CAC CAQ N10 120.000 3.000
DYP CAR CAQ N10 120.000 3.000
DYP CAQ CAR HAR 120.000 3.000
DYP CAQ CAR CAS 120.000 3.000
DYP HAR CAR CAS 120.000 3.000
DYP CAR CAS HAS 120.000 3.000
DYP CAR CAS CAE 120.000 3.000
DYP HAS CAS CAE 120.000 3.000
DYP CAQ N10 H10 120.000 3.000
DYP CAQ N10 C9 120.000 3.000
DYP H10 N10 C9 118.500 3.000
DYP N10 C9 H91 109.470 3.000
DYP N10 C9 H92 109.470 3.000
DYP N10 C9 C6 109.500 3.000
DYP H91 C9 H92 107.900 3.000
DYP H91 C9 C6 109.470 3.000
DYP H92 C9 C6 109.470 3.000
DYP C9 C6 N5 120.000 3.000
DYP C9 C6 C7 120.000 3.000
DYP N5 C6 C7 120.000 3.000
DYP C6 N5 C4A 120.000 3.000
DYP N5 C4A C8A 120.000 3.000
DYP N5 C4A C4 120.000 3.000
DYP C8A C4A C4 120.000 3.000
DYP C4A C8A N8 120.000 3.000
DYP C4A C8A N1 120.000 3.000
DYP N8 C8A N1 120.000 3.000
DYP C8A N8 C7 120.000 3.000
DYP N8 C7 H7 120.000 3.000
DYP N8 C7 C6 120.000 3.000
DYP H7 C7 C6 120.000 3.000
DYP C4A C4 N4 120.000 3.000
DYP C4A C4 N3 120.000 3.000
DYP N4 C4 N3 120.000 3.000
DYP C4 N4 HN42 120.000 3.000
DYP C4 N4 HN41 120.000 3.000
DYP HN42 N4 HN41 120.000 3.000
DYP C4 N3 C2 120.000 3.000
DYP N3 C2 N1 120.000 3.000
DYP N3 C2 N2 120.000 3.000
DYP N1 C2 N2 120.000 3.000
DYP C2 N1 C8A 120.000 3.000
DYP C2 N2 HN22 120.000 3.000
DYP C2 N2 HN21 120.000 3.000
DYP HN22 N2 HN21 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
DYP var_1 OBF CAW CAX CAY -0.051 20.000 3
DYP var_2 CAW CAX CAY HAY1 -59.958 20.000 3
DYP var_3 OBF CAW CAV CAI 94.476 20.000 3
DYP var_4 CAW CAV CAU CAT 180.000 20.000 3
DYP var_5 CAW CAV CAI CAH 180.000 20.000 3
DYP var_6 CAV CAI CAH NAG 60.000 20.000 3
DYP var_7 CAI CAH NAG CAF 180.000 20.000 1
DYP var_8 CAH NAG CAT CAU 60.000 20.000 1
DYP var_9 NAG CAT CAU CAV -60.000 20.000 3
DYP var_10 CAH NAG CAF CAE -75.529 20.000 1
DYP var_11 NAG CAF CAE CAD -90.307 20.000 2
DYP CONST_1 CAF CAE CAS CAR 180.000 0.000 0
DYP CONST_2 CAF CAE CAD CAC 180.000 0.000 0
DYP CONST_3 CAE CAD CAC CAQ 0.000 0.000 0
DYP CONST_4 CAD CAC CAQ N10 180.000 0.000 0
DYP CONST_5 CAC CAQ CAR CAS 0.000 0.000 0
DYP CONST_6 CAQ CAR CAS CAE 0.000 0.000 0
DYP var_12 CAC CAQ N10 C9 0.031 20.000 1
DYP var_13 CAQ N10 C9 C6 179.985 20.000 3
DYP var_14 N10 C9 C6 N5 -85.250 20.000 2
DYP CONST_7 C9 C6 C7 N8 180.000 0.000 0
DYP CONST_8 C9 C6 N5 C4A 180.000 0.000 0
DYP CONST_9 C6 N5 C4A C4 180.000 0.000 0
DYP CONST_10 N5 C4A C8A N8 0.000 0.000 0
DYP CONST_11 C4A C8A N1 C2 0.000 0.000 0
DYP CONST_12 C4A C8A N8 C7 0.000 0.000 0
DYP CONST_13 C8A N8 C7 C6 0.000 0.000 0
DYP CONST_14 N5 C4A C4 N3 180.000 0.000 0
DYP CONST_15 C4A C4 N4 HN41 179.952 0.000 0
DYP CONST_16 C4A C4 N3 C2 0.000 0.000 0
DYP CONST_17 C4 N3 C2 N2 180.000 0.000 0
DYP CONST_18 N3 C2 N1 C8A 0.000 0.000 0
DYP CONST_19 N3 C2 N2 HN21 -179.983 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
DYP chir_01 CAV CAW CAU CAI negativ
DYP chir_02 NAG CAT CAH CAF negativ
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
DYP plan-1 CAW 0.020
DYP plan-1 CAX 0.020
DYP plan-1 OBF 0.020
DYP plan-1 CAV 0.020
DYP plan-2 CAE 0.020
DYP plan-2 CAF 0.020
DYP plan-2 CAS 0.020
DYP plan-2 CAD 0.020
DYP plan-2 CAR 0.020
DYP plan-2 CAC 0.020
DYP plan-2 CAQ 0.020
DYP plan-2 HAS 0.020
DYP plan-2 HAR 0.020
DYP plan-2 HAD 0.020
DYP plan-2 HAC 0.020
DYP plan-2 N10 0.020
DYP plan-2 H10 0.020
DYP plan-3 N10 0.020
DYP plan-3 CAQ 0.020
DYP plan-3 C9 0.020
DYP plan-3 H10 0.020
DYP plan-4 C6 0.020
DYP plan-4 C9 0.020
DYP plan-4 C7 0.020
DYP plan-4 N5 0.020
DYP plan-4 N8 0.020
DYP plan-4 H7 0.020
DYP plan-4 C8A 0.020
DYP plan-4 N1 0.020
DYP plan-4 C4A 0.020
DYP plan-4 C2 0.020
DYP plan-4 N3 0.020
DYP plan-4 C4 0.020
DYP plan-4 N2 0.020
DYP plan-4 N4 0.020
DYP plan-4 HN22 0.020
DYP plan-4 HN21 0.020
DYP plan-4 HN42 0.020
DYP plan-4 HN41 0.020
DYP plan-5 N2 0.020
DYP plan-5 C2 0.020
DYP plan-5 HN21 0.020
DYP plan-5 HN22 0.020
DYP plan-6 N4 0.020
DYP plan-6 C4 0.020
DYP plan-6 HN41 0.020
DYP plan-6 HN42 0.020
# ------------------------------------------------------
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