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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
DPU DPU 'MIXED CARBAMIC PHOSPHORIC ACID ANHYD' non-polymer 38 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPU
#
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
DPU O2A O OP -0.666 0.000 0.000 0.000
DPU PB P P 0.000 -1.081 0.623 0.856
DPU O2B O OP -0.666 -0.613 1.970 1.359
DPU O3B O OP -0.666 -1.375 -0.281 2.033
DPU O1B O O2 0.000 -2.418 0.812 -0.022
DPU CN1 C C 0.000 -3.484 1.443 0.503
DPU O12 O O 0.000 -3.440 1.868 1.641
DPU N1 N NH1 0.000 -4.603 1.601 -0.231
DPU HN1 H H 0.000 -4.641 1.248 -1.177
DPU CZ C CH1 0.000 -5.765 2.286 0.341
DPU HZ H H 0.000 -5.837 2.052 1.413
DPU CH C CH1 0.000 -5.606 3.797 0.158
DPU HH H H 0.000 -5.534 4.031 -0.913
DPU N2 N NH2 0.000 -6.771 4.485 0.733
DPU HN22 H H 0.000 -7.518 3.953 1.165
DPU HN21 H H 0.000 -6.835 5.496 0.701
DPU CS C CH3 0.000 -4.335 4.267 0.870
DPU HS3 H H 0.000 -3.494 3.772 0.457
DPU HS2 H H 0.000 -4.225 5.313 0.744
DPU HS1 H H 0.000 -4.404 4.041 1.903
DPU CE C CH2 0.000 -7.035 1.818 -0.370
DPU HE1 H H 0.000 -6.927 1.970 -1.446
DPU HE2 H H 0.000 -7.889 2.394 -0.006
DPU CD C CH2 0.000 -7.261 0.332 -0.083
DPU HD1 H H 0.000 -7.368 0.181 0.993
DPU HD2 H H 0.000 -6.406 -0.242 -0.446
DPU CG C CH2 0.000 -8.532 -0.138 -0.795
DPU HG1 H H 0.000 -8.423 0.014 -1.871
DPU HG2 H H 0.000 -9.385 0.438 -0.431
DPU CB C CH2 0.000 -8.758 -1.624 -0.508
DPU HB1 H H 0.000 -8.865 -1.775 0.568
DPU HB2 H H 0.000 -7.903 -2.199 -0.871
DPU CA C CH2 0.000 -10.028 -2.093 -1.219
DPU HA1 H H 0.000 -9.920 -1.940 -2.295
DPU HA2 H H 0.000 -10.881 -1.517 -0.855
DPU C C C 0.000 -10.250 -3.557 -0.937
DPU OI1 O OC -0.500 -11.241 -4.144 -1.426
DPU OI2 O OC -0.500 -9.445 -4.184 -0.215
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
DPU O2A n/a PB START
DPU PB O2A O1B .
DPU O2B PB . .
DPU O3B PB . .
DPU O1B PB CN1 .
DPU CN1 O1B N1 .
DPU O12 CN1 . .
DPU N1 CN1 CZ .
DPU HN1 N1 . .
DPU CZ N1 CE .
DPU HZ CZ . .
DPU CH CZ CS .
DPU HH CH . .
DPU N2 CH HN21 .
DPU HN22 N2 . .
DPU HN21 N2 . .
DPU CS CH HS1 .
DPU HS3 CS . .
DPU HS2 CS . .
DPU HS1 CS . .
DPU CE CZ CD .
DPU HE1 CE . .
DPU HE2 CE . .
DPU CD CE CG .
DPU HD1 CD . .
DPU HD2 CD . .
DPU CG CD CB .
DPU HG1 CG . .
DPU HG2 CG . .
DPU CB CG CA .
DPU HB1 CB . .
DPU HB2 CB . .
DPU CA CB C .
DPU HA1 CA . .
DPU HA2 CA . .
DPU C CA OI2 .
DPU OI1 C . .
DPU OI2 C . END
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
DPU C CA single 1.510 0.020
DPU CA CB single 1.524 0.020
DPU HA1 CA single 1.092 0.020
DPU HA2 CA single 1.092 0.020
DPU OI1 C deloc 1.250 0.020
DPU OI2 C deloc 1.250 0.020
DPU CB CG single 1.524 0.020
DPU HB1 CB single 1.092 0.020
DPU HB2 CB single 1.092 0.020
DPU CG CD single 1.524 0.020
DPU HG1 CG single 1.092 0.020
DPU HG2 CG single 1.092 0.020
DPU CD CE single 1.524 0.020
DPU HD1 CD single 1.092 0.020
DPU HD2 CD single 1.092 0.020
DPU CE CZ single 1.524 0.020
DPU HE1 CE single 1.092 0.020
DPU HE2 CE single 1.092 0.020
DPU CH CZ single 1.524 0.020
DPU CZ N1 single 1.450 0.020
DPU HZ CZ single 1.099 0.020
DPU CS CH single 1.524 0.020
DPU N2 CH single 1.450 0.020
DPU HH CH single 1.099 0.020
DPU HS1 CS single 1.059 0.020
DPU HS2 CS single 1.059 0.020
DPU HS3 CS single 1.059 0.020
DPU N1 CN1 single 1.330 0.020
DPU HN1 N1 single 1.010 0.020
DPU HN21 N2 single 1.010 0.020
DPU HN22 N2 single 1.010 0.020
DPU O12 CN1 double 1.220 0.020
DPU CN1 O1B single 1.454 0.020
DPU O2B PB deloc 1.510 0.020
DPU O1B PB single 1.610 0.020
DPU O3B PB deloc 1.510 0.020
DPU PB O2A deloc 1.510 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
DPU O2A PB O2B 119.900 3.000
DPU O2A PB O3B 119.900 3.000
DPU O2A PB O1B 108.200 3.000
DPU O2B PB O3B 119.900 3.000
DPU O2B PB O1B 108.200 3.000
DPU O3B PB O1B 108.200 3.000
DPU PB O1B CN1 120.000 3.000
DPU O1B CN1 O12 119.000 3.000
DPU O1B CN1 N1 118.000 3.000
DPU O12 CN1 N1 123.000 3.000
DPU CN1 N1 HN1 120.000 3.000
DPU CN1 N1 CZ 121.500 3.000
DPU HN1 N1 CZ 118.500 3.000
DPU N1 CZ HZ 108.550 3.000
DPU N1 CZ CH 110.000 3.000
DPU N1 CZ CE 110.000 3.000
DPU HZ CZ CH 108.340 3.000
DPU HZ CZ CE 108.340 3.000
DPU CH CZ CE 111.000 3.000
DPU CZ CH HH 108.340 3.000
DPU CZ CH N2 109.470 3.000
DPU CZ CH CS 111.000 3.000
DPU HH CH N2 109.470 3.000
DPU HH CH CS 108.340 3.000
DPU N2 CH CS 109.470 3.000
DPU CH N2 HN22 120.000 3.000
DPU CH N2 HN21 120.000 3.000
DPU HN22 N2 HN21 120.000 3.000
DPU CH CS HS3 109.470 3.000
DPU CH CS HS2 109.470 3.000
DPU CH CS HS1 109.470 3.000
DPU HS3 CS HS2 109.470 3.000
DPU HS3 CS HS1 109.470 3.000
DPU HS2 CS HS1 109.470 3.000
DPU CZ CE HE1 109.470 3.000
DPU CZ CE HE2 109.470 3.000
DPU CZ CE CD 111.000 3.000
DPU HE1 CE HE2 107.900 3.000
DPU HE1 CE CD 109.470 3.000
DPU HE2 CE CD 109.470 3.000
DPU CE CD HD1 109.470 3.000
DPU CE CD HD2 109.470 3.000
DPU CE CD CG 111.000 3.000
DPU HD1 CD HD2 107.900 3.000
DPU HD1 CD CG 109.470 3.000
DPU HD2 CD CG 109.470 3.000
DPU CD CG HG1 109.470 3.000
DPU CD CG HG2 109.470 3.000
DPU CD CG CB 111.000 3.000
DPU HG1 CG HG2 107.900 3.000
DPU HG1 CG CB 109.470 3.000
DPU HG2 CG CB 109.470 3.000
DPU CG CB HB1 109.470 3.000
DPU CG CB HB2 109.470 3.000
DPU CG CB CA 111.000 3.000
DPU HB1 CB HB2 107.900 3.000
DPU HB1 CB CA 109.470 3.000
DPU HB2 CB CA 109.470 3.000
DPU CB CA HA1 109.470 3.000
DPU CB CA HA2 109.470 3.000
DPU CB CA C 109.470 3.000
DPU HA1 CA HA2 107.900 3.000
DPU HA1 CA C 109.470 3.000
DPU HA2 CA C 109.470 3.000
DPU CA C OI1 118.500 3.000
DPU CA C OI2 118.500 3.000
DPU OI1 C OI2 123.000 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
DPU var_1 O2A PB O1B CN1 -174.985 20.000 1
DPU var_2 PB O1B CN1 N1 -179.986 20.000 1
DPU CONST_1 O1B CN1 N1 CZ 180.000 0.000 0
DPU var_3 CN1 N1 CZ CE -155.042 20.000 3
DPU var_4 N1 CZ CH CS -60.020 20.000 3
DPU var_5 CZ CH N2 HN21 -179.981 20.000 1
DPU var_6 CZ CH CS HS1 -59.953 20.000 3
DPU var_7 N1 CZ CE CD 65.042 20.000 3
DPU var_8 CZ CE CD CG -179.990 20.000 3
DPU var_9 CE CD CG CB 180.000 20.000 3
DPU var_10 CD CG CB CA 179.990 20.000 3
DPU var_11 CG CB CA C 179.984 20.000 3
DPU var_12 CB CA C OI2 0.013 20.000 3
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
DPU chir_01 CZ CE CH N1 positiv
DPU chir_02 CH CZ CS N2 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
DPU plan-1 C 0.020
DPU plan-1 CA 0.020
DPU plan-1 OI1 0.020
DPU plan-1 OI2 0.020
DPU plan-2 N1 0.020
DPU plan-2 CZ 0.020
DPU plan-2 CN1 0.020
DPU plan-2 HN1 0.020
DPU plan-3 N2 0.020
DPU plan-3 CH 0.020
DPU plan-3 HN21 0.020
DPU plan-3 HN22 0.020
DPU plan-4 CN1 0.020
DPU plan-4 N1 0.020
DPU plan-4 O12 0.020
DPU plan-4 O1B 0.020
DPU plan-4 HN1 0.020
# ------------------------------------------------------
|
