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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
DVP DVP '"METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-' non-polymer 56 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DVP
#
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
DVP OAA O O 0.000 0.000 0.000 0.000
DVP CAF C C 0.000 -1.091 -0.273 -0.461
DVP NAG N N 0.000 -1.211 -1.262 -1.369
DVP CAT C CH2 0.000 -2.537 -1.698 -1.830
DVP HAT1 H H 0.000 -2.660 -1.454 -2.887
DVP HAT2 H H 0.000 -3.314 -1.196 -1.249
DVP CAU C CH2 0.000 -2.652 -3.213 -1.637
DVP HAU2 H H 0.000 -3.594 -3.565 -2.063
DVP HAU1 H H 0.000 -2.626 -3.449 -0.571
DVP CAH C CH2 0.000 -0.020 -1.923 -1.917
DVP HAH1 H H 0.000 0.872 -1.571 -1.395
DVP HAH2 H H 0.000 0.071 -1.699 -2.982
DVP CAI C CH2 0.000 -0.163 -3.437 -1.723
DVP HAI1 H H 0.000 -0.158 -3.671 -0.657
DVP HAI2 H H 0.000 0.670 -3.948 -2.211
DVP CAV C CH1 0.000 -1.483 -3.903 -2.343
DVP HAV H H 0.000 -1.496 -3.646 -3.412
DVP CAW C C 0.000 -1.611 -5.397 -2.184
DVP OBF O O -0.500 -2.576 -5.876 -1.548
DVP OAX O O2 -0.500 -0.754 -6.156 -2.688
DVP CAY C CH3 0.000 -0.815 -7.650 -2.572
DVP HAY3 H H 0.000 -1.706 -8.021 -3.021
DVP HAY2 H H 0.000 0.021 -8.095 -3.059
DVP HAY1 H H 0.000 -0.805 -7.943 -1.548
DVP CAE C CR6 0.000 -2.284 0.478 -0.026
DVP CAD C CR16 0.000 -3.252 0.859 -0.961
DVP HAD H H 0.000 -3.124 0.607 -2.007
DVP CAC C CR16 0.000 -4.366 1.555 -0.551
DVP HAC H H 0.000 -5.119 1.843 -1.273
DVP CAQ C CR6 0.000 -4.525 1.889 0.792
DVP CAR C CR16 0.000 -3.560 1.515 1.724
DVP HAR H H 0.000 -3.687 1.777 2.767
DVP CAS C CR16 0.000 -2.447 0.815 1.321
DVP HAS H H 0.000 -1.698 0.524 2.046
DVP N10 N NH1 0.000 -5.650 2.597 1.201
DVP H10 H H 0.000 -5.766 2.840 2.175
DVP C9 C CH2 0.000 -6.664 2.991 0.221
DVP H91 H H 0.000 -7.073 2.099 -0.257
DVP H92 H H 0.000 -6.208 3.633 -0.536
DVP C6 C CR6 0.000 -7.770 3.741 0.918
DVP N5 N NRD6 0.000 -8.756 3.075 1.479
DVP C4A C CR66 0.000 -9.728 3.739 2.098
DVP C8A C CR66 0.000 -9.705 5.156 2.138
DVP N8 N NRD6 0.000 -8.697 5.812 1.557
DVP C7 C CR16 0.000 -7.742 5.135 0.956
DVP H7 H H 0.000 -6.924 5.667 0.485
DVP C4 C CR6 0.000 -10.848 3.055 2.746
DVP N4 N NH2 0.000 -10.941 1.680 2.745
DVP HN42 H H 0.000 -10.228 1.118 2.292
DVP HN41 H H 0.000 -11.722 1.218 3.197
DVP N3 N NRD6 0.000 -11.772 3.805 3.331
DVP C2 C CR6 0.000 -11.685 5.131 3.333
DVP N1 N NRD6 0.000 -10.700 5.796 2.764
DVP N2 N NH2 0.000 -12.683 5.850 3.962
DVP HN22 H H 0.000 -13.458 5.372 4.410
DVP HN21 H H 0.000 -12.651 6.865 3.983
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
DVP OAA n/a CAF START
DVP CAF OAA CAE .
DVP NAG CAF CAH .
DVP CAT NAG CAU .
DVP HAT1 CAT . .
DVP HAT2 CAT . .
DVP CAU CAT HAU1 .
DVP HAU2 CAU . .
DVP HAU1 CAU . .
DVP CAH NAG CAI .
DVP HAH1 CAH . .
DVP HAH2 CAH . .
DVP CAI CAH CAV .
DVP HAI1 CAI . .
DVP HAI2 CAI . .
DVP CAV CAI CAW .
DVP HAV CAV . .
DVP CAW CAV OAX .
DVP OBF CAW . .
DVP OAX CAW CAY .
DVP CAY OAX HAY1 .
DVP HAY3 CAY . .
DVP HAY2 CAY . .
DVP HAY1 CAY . .
DVP CAE CAF CAD .
DVP CAD CAE CAC .
DVP HAD CAD . .
DVP CAC CAD CAQ .
DVP HAC CAC . .
DVP CAQ CAC N10 .
DVP CAR CAQ CAS .
DVP HAR CAR . .
DVP CAS CAR HAS .
DVP HAS CAS . .
DVP N10 CAQ C9 .
DVP H10 N10 . .
DVP C9 N10 C6 .
DVP H91 C9 . .
DVP H92 C9 . .
DVP C6 C9 N5 .
DVP N5 C6 C4A .
DVP C4A N5 C4 .
DVP C8A C4A N8 .
DVP N8 C8A C7 .
DVP C7 N8 H7 .
DVP H7 C7 . .
DVP C4 C4A N3 .
DVP N4 C4 HN41 .
DVP HN42 N4 . .
DVP HN41 N4 . .
DVP N3 C4 C2 .
DVP C2 N3 N2 .
DVP N1 C2 . .
DVP N2 C2 HN21 .
DVP HN22 N2 . .
DVP HN21 N2 . END
DVP CAV CAU . ADD
DVP CAE CAS . ADD
DVP C6 C7 . ADD
DVP 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
DVP CAY OAX single 1.426 0.020
DVP HAY1 CAY single 1.059 0.020
DVP HAY2 CAY single 1.059 0.020
DVP HAY3 CAY single 1.059 0.020
DVP OAX CAW deloc 1.454 0.020
DVP OBF CAW deloc 1.220 0.020
DVP CAW CAV single 1.500 0.020
DVP CAV CAU single 1.524 0.020
DVP CAV CAI single 1.524 0.020
DVP HAV CAV single 1.099 0.020
DVP CAU CAT single 1.524 0.020
DVP HAU1 CAU single 1.092 0.020
DVP HAU2 CAU single 1.092 0.020
DVP CAT NAG single 1.455 0.020
DVP HAT1 CAT single 1.092 0.020
DVP HAT2 CAT single 1.092 0.020
DVP CAI CAH single 1.524 0.020
DVP HAI1 CAI single 1.092 0.020
DVP HAI2 CAI single 1.092 0.020
DVP CAH NAG single 1.455 0.020
DVP HAH1 CAH single 1.092 0.020
DVP HAH2 CAH single 1.092 0.020
DVP NAG CAF single 1.330 0.020
DVP CAF OAA double 1.220 0.020
DVP CAE CAF single 1.500 0.020
DVP CAE CAS single 1.390 0.020
DVP CAD CAE double 1.390 0.020
DVP CAS CAR double 1.390 0.020
DVP HAS CAS single 1.083 0.020
DVP CAR CAQ single 1.390 0.020
DVP HAR CAR single 1.083 0.020
DVP CAC CAD single 1.390 0.020
DVP HAD CAD single 1.083 0.020
DVP CAQ CAC double 1.390 0.020
DVP HAC CAC single 1.083 0.020
DVP N10 CAQ single 1.350 0.020
DVP C9 N10 single 1.450 0.020
DVP H10 N10 single 1.010 0.020
DVP C6 C9 single 1.511 0.020
DVP H91 C9 single 1.092 0.020
DVP H92 C9 single 1.092 0.020
DVP C6 C7 single 1.390 0.020
DVP N5 C6 double 1.350 0.020
DVP C7 N8 double 1.337 0.020
DVP H7 C7 single 1.083 0.020
DVP N8 C8A single 1.350 0.020
DVP C8A N1 single 1.350 0.020
DVP C8A C4A double 1.490 0.020
DVP N1 C2 double 1.350 0.020
DVP N2 C2 single 1.355 0.020
DVP C2 N3 single 1.350 0.020
DVP HN21 N2 single 1.010 0.020
DVP HN22 N2 single 1.010 0.020
DVP N3 C4 double 1.350 0.020
DVP N4 C4 single 1.355 0.020
DVP C4 C4A single 1.490 0.020
DVP HN41 N4 single 1.010 0.020
DVP HN42 N4 single 1.010 0.020
DVP 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
DVP OAA CAF NAG 123.000 3.000
DVP OAA CAF CAE 120.500 3.000
DVP NAG CAF CAE 120.000 3.000
DVP CAF NAG CAT 127.000 3.000
DVP CAF NAG CAH 127.000 3.000
DVP CAT NAG CAH 120.000 3.000
DVP NAG CAT HAT1 109.470 3.000
DVP NAG CAT HAT2 109.470 3.000
DVP NAG CAT CAU 105.000 3.000
DVP HAT1 CAT HAT2 107.900 3.000
DVP HAT1 CAT CAU 109.470 3.000
DVP HAT2 CAT CAU 109.470 3.000
DVP CAT CAU HAU2 109.470 3.000
DVP CAT CAU HAU1 109.470 3.000
DVP CAT CAU CAV 111.000 3.000
DVP HAU2 CAU HAU1 107.900 3.000
DVP HAU2 CAU CAV 109.470 3.000
DVP HAU1 CAU CAV 109.470 3.000
DVP NAG CAH HAH1 109.470 3.000
DVP NAG CAH HAH2 109.470 3.000
DVP NAG CAH CAI 105.000 3.000
DVP HAH1 CAH HAH2 107.900 3.000
DVP HAH1 CAH CAI 109.470 3.000
DVP HAH2 CAH CAI 109.470 3.000
DVP CAH CAI HAI1 109.470 3.000
DVP CAH CAI HAI2 109.470 3.000
DVP CAH CAI CAV 111.000 3.000
DVP HAI1 CAI HAI2 107.900 3.000
DVP HAI1 CAI CAV 109.470 3.000
DVP HAI2 CAI CAV 109.470 3.000
DVP CAI CAV HAV 108.340 3.000
DVP CAI CAV CAW 109.470 3.000
DVP CAI CAV CAU 109.470 3.000
DVP HAV CAV CAW 108.810 3.000
DVP HAV CAV CAU 108.340 3.000
DVP CAW CAV CAU 109.470 3.000
DVP CAV CAW OBF 120.500 3.000
DVP CAV CAW OAX 120.000 3.000
DVP OBF CAW OAX 119.000 3.000
DVP CAW OAX CAY 120.000 3.000
DVP OAX CAY HAY3 109.470 3.000
DVP OAX CAY HAY2 109.470 3.000
DVP OAX CAY HAY1 109.470 3.000
DVP HAY3 CAY HAY2 109.470 3.000
DVP HAY3 CAY HAY1 109.470 3.000
DVP HAY2 CAY HAY1 109.470 3.000
DVP CAF CAE CAD 120.000 3.000
DVP CAF CAE CAS 120.000 3.000
DVP CAD CAE CAS 120.000 3.000
DVP CAE CAD HAD 120.000 3.000
DVP CAE CAD CAC 120.000 3.000
DVP HAD CAD CAC 120.000 3.000
DVP CAD CAC HAC 120.000 3.000
DVP CAD CAC CAQ 120.000 3.000
DVP HAC CAC CAQ 120.000 3.000
DVP CAC CAQ CAR 120.000 3.000
DVP CAC CAQ N10 120.000 3.000
DVP CAR CAQ N10 120.000 3.000
DVP CAQ CAR HAR 120.000 3.000
DVP CAQ CAR CAS 120.000 3.000
DVP HAR CAR CAS 120.000 3.000
DVP CAR CAS HAS 120.000 3.000
DVP CAR CAS CAE 120.000 3.000
DVP HAS CAS CAE 120.000 3.000
DVP CAQ N10 H10 120.000 3.000
DVP CAQ N10 C9 120.000 3.000
DVP H10 N10 C9 118.500 3.000
DVP N10 C9 H91 109.470 3.000
DVP N10 C9 H92 109.470 3.000
DVP N10 C9 C6 109.500 3.000
DVP H91 C9 H92 107.900 3.000
DVP H91 C9 C6 109.470 3.000
DVP H92 C9 C6 109.470 3.000
DVP C9 C6 N5 120.000 3.000
DVP C9 C6 C7 120.000 3.000
DVP N5 C6 C7 120.000 3.000
DVP C6 N5 C4A 120.000 3.000
DVP N5 C4A C8A 120.000 3.000
DVP N5 C4A C4 120.000 3.000
DVP C8A C4A C4 120.000 3.000
DVP C4A C8A N8 120.000 3.000
DVP C4A C8A N1 120.000 3.000
DVP N8 C8A N1 120.000 3.000
DVP C8A N8 C7 120.000 3.000
DVP N8 C7 H7 120.000 3.000
DVP N8 C7 C6 120.000 3.000
DVP H7 C7 C6 120.000 3.000
DVP C4A C4 N4 120.000 3.000
DVP C4A C4 N3 120.000 3.000
DVP N4 C4 N3 120.000 3.000
DVP C4 N4 HN42 120.000 3.000
DVP C4 N4 HN41 120.000 3.000
DVP HN42 N4 HN41 120.000 3.000
DVP C4 N3 C2 120.000 3.000
DVP N3 C2 N1 120.000 3.000
DVP N3 C2 N2 120.000 3.000
DVP N1 C2 N2 120.000 3.000
DVP C2 N1 C8A 120.000 3.000
DVP C2 N2 HN22 120.000 3.000
DVP C2 N2 HN21 120.000 3.000
DVP 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
DVP CONST_1 OAA CAF NAG CAH 0.000 0.000 0
DVP var_1 CAF NAG CAT CAU -120.000 20.000 1
DVP var_2 NAG CAT CAU CAV -60.000 20.000 3
DVP var_3 CAF NAG CAH CAI 120.000 20.000 1
DVP var_4 NAG CAH CAI CAV 60.000 20.000 3
DVP var_5 CAH CAI CAV CAW 180.000 20.000 3
DVP var_6 CAI CAV CAU CAT 60.000 20.000 3
DVP var_7 CAI CAV CAW OAX -59.935 20.000 3
DVP var_8 CAV CAW OAX CAY 179.973 20.000 1
DVP var_9 CAW OAX CAY HAY1 -59.051 20.000 1
DVP var_10 OAA CAF CAE CAD 138.671 20.000 1
DVP CONST_2 CAF CAE CAS CAR 180.000 0.000 0
DVP CONST_3 CAF CAE CAD CAC 180.000 0.000 0
DVP CONST_4 CAE CAD CAC CAQ 0.000 0.000 0
DVP CONST_5 CAD CAC CAQ N10 180.000 0.000 0
DVP CONST_6 CAC CAQ CAR CAS 0.000 0.000 0
DVP CONST_7 CAQ CAR CAS CAE 0.000 0.000 0
DVP var_11 CAC CAQ N10 C9 -0.006 20.000 1
DVP var_12 CAQ N10 C9 C6 179.991 20.000 3
DVP var_13 N10 C9 C6 N5 -85.262 20.000 2
DVP CONST_8 C9 C6 C7 N8 180.000 0.000 0
DVP CONST_9 C9 C6 N5 C4A 180.000 0.000 0
DVP CONST_10 C6 N5 C4A C4 180.000 0.000 0
DVP CONST_11 N5 C4A C8A N8 0.000 0.000 0
DVP CONST_12 C4A C8A N1 C2 0.000 0.000 0
DVP CONST_13 C4A C8A N8 C7 0.000 0.000 0
DVP CONST_14 C8A N8 C7 C6 0.000 0.000 0
DVP CONST_15 N5 C4A C4 N3 180.000 0.000 0
DVP CONST_16 C4A C4 N4 HN41 -179.998 0.000 0
DVP CONST_17 C4A C4 N3 C2 0.000 0.000 0
DVP CONST_18 C4 N3 C2 N2 180.000 0.000 0
DVP CONST_19 N3 C2 N1 C8A 0.000 0.000 0
DVP CONST_20 N3 C2 N2 HN21 -179.970 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
DVP chir_01 CAV CAW CAU CAI 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
DVP plan-1 CAW 0.020
DVP plan-1 OAX 0.020
DVP plan-1 OBF 0.020
DVP plan-1 CAV 0.020
DVP plan-2 NAG 0.020
DVP plan-2 CAT 0.020
DVP plan-2 CAH 0.020
DVP plan-2 CAF 0.020
DVP plan-3 CAF 0.020
DVP plan-3 NAG 0.020
DVP plan-3 OAA 0.020
DVP plan-3 CAE 0.020
DVP plan-4 CAE 0.020
DVP plan-4 CAF 0.020
DVP plan-4 CAS 0.020
DVP plan-4 CAD 0.020
DVP plan-4 CAR 0.020
DVP plan-4 CAC 0.020
DVP plan-4 CAQ 0.020
DVP plan-4 HAS 0.020
DVP plan-4 HAR 0.020
DVP plan-4 HAD 0.020
DVP plan-4 HAC 0.020
DVP plan-4 N10 0.020
DVP plan-4 H10 0.020
DVP plan-5 N10 0.020
DVP plan-5 CAQ 0.020
DVP plan-5 C9 0.020
DVP plan-5 H10 0.020
DVP plan-6 C6 0.020
DVP plan-6 C9 0.020
DVP plan-6 C7 0.020
DVP plan-6 N5 0.020
DVP plan-6 N8 0.020
DVP plan-6 H7 0.020
DVP plan-6 C8A 0.020
DVP plan-6 N1 0.020
DVP plan-6 C4A 0.020
DVP plan-6 C2 0.020
DVP plan-6 N3 0.020
DVP plan-6 C4 0.020
DVP plan-6 N2 0.020
DVP plan-6 N4 0.020
DVP plan-6 HN22 0.020
DVP plan-6 HN21 0.020
DVP plan-6 HN42 0.020
DVP plan-6 HN41 0.020
DVP plan-7 N2 0.020
DVP plan-7 C2 0.020
DVP plan-7 HN21 0.020
DVP plan-7 HN22 0.020
DVP plan-8 N4 0.020
DVP plan-8 C4 0.020
DVP plan-8 HN41 0.020
DVP plan-8 HN42 0.020
# ------------------------------------------------------
|
