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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
PLT PLT '[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYME' non-polymer 47 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PLT
#
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
PLT OXT O OC -0.500 0.000 0.000 0.000
PLT C C C 0.000 -0.823 -0.557 -0.760
PLT O O OC -0.500 -0.493 -1.583 -1.395
PLT CA C CH1 0.000 -2.212 0.009 -0.910
PLT HA H H 0.000 -2.917 -0.805 -1.132
PLT CB C CH2 0.000 -2.229 1.024 -2.055
PLT HB1 H H 0.000 -1.933 0.530 -2.983
PLT HB2 H H 0.000 -1.528 1.831 -1.834
PLT CG C CR5 0.000 -3.616 1.588 -2.204
PLT CD2 C CR56 0.000 -4.686 1.059 -3.054
PLT CE3 C CR16 0.000 -4.790 -0.036 -3.914
PLT HE3 H H 0.000 -3.945 -0.698 -4.055
PLT CZ3 C CR16 0.000 -5.961 -0.269 -4.577
PLT HZ3 H H 0.000 -6.039 -1.116 -5.248
PLT CH2 C CR16 0.000 -7.052 0.569 -4.398
PLT HH2 H H 0.000 -7.974 0.370 -4.930
PLT CZ2 C CR16 0.000 -6.974 1.652 -3.550
PLT HZ2 H H 0.000 -7.831 2.301 -3.416
PLT CE2 C CR56 0.000 -5.790 1.909 -2.865
PLT NE1 N NR15 0.000 -5.404 2.884 -1.971
PLT HNE H H 0.000 -6.008 3.661 -1.636
PLT CD1 C CR15 0.000 -4.107 2.676 -1.591
PLT HD1 H H 0.000 -3.557 3.298 -0.896
PLT N N N 0.000 -2.607 0.671 0.336
PLT C4A C C1 0.000 -3.650 0.263 0.982
PLT H4A H H 0.000 -4.228 -0.564 0.605
PLT C4 C CR6 0.000 -4.047 0.930 2.236
PLT C3 C CR6 0.000 -3.311 2.013 2.743
PLT O3 O OH1 0.000 -2.212 2.468 2.090
PLT HO3 H H 0.000 -2.474 3.152 1.460
PLT C2 C CR6 0.000 -3.721 2.605 3.930
PLT C2A C CH3 0.000 -2.940 3.764 4.493
PLT H2A3 H H 0.000 -2.492 4.306 3.701
PLT H2A2 H H 0.000 -3.593 4.402 5.031
PLT H2A1 H H 0.000 -2.187 3.401 5.143
PLT C5 C CR6 0.000 -5.171 0.505 2.953
PLT C6 C CR16 0.000 -5.508 1.157 4.121
PLT H6 H H 0.000 -6.378 0.835 4.681
PLT N1 N NRD6 0.000 -4.788 2.168 4.567
PLT C5A C CH2 0.000 -6.003 -0.647 2.455
PLT H5A1 H H 0.000 -5.382 -1.543 2.392
PLT H5A2 H H 0.000 -6.399 -0.409 1.466
PLT O4P O O2 0.000 -7.085 -0.879 3.360
PLT P P P 0.000 -7.929 -2.117 2.769
PLT O1P O OP -0.666 -7.036 -3.335 2.675
PLT O2P O OP -0.666 -9.095 -2.416 3.685
PLT O3P O OP -0.666 -8.446 -1.764 1.392
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
PLT OXT n/a C START
PLT C OXT CA .
PLT O C . .
PLT CA C N .
PLT HA CA . .
PLT CB CA CG .
PLT HB1 CB . .
PLT HB2 CB . .
PLT CG CB CD2 .
PLT CD2 CG CE2 .
PLT CE3 CD2 CZ3 .
PLT HE3 CE3 . .
PLT CZ3 CE3 CH2 .
PLT HZ3 CZ3 . .
PLT CH2 CZ3 CZ2 .
PLT HH2 CH2 . .
PLT CZ2 CH2 HZ2 .
PLT HZ2 CZ2 . .
PLT CE2 CD2 NE1 .
PLT NE1 CE2 CD1 .
PLT HNE NE1 . .
PLT CD1 NE1 HD1 .
PLT HD1 CD1 . .
PLT N CA C4A .
PLT C4A N C4 .
PLT H4A C4A . .
PLT C4 C4A C5 .
PLT C3 C4 C2 .
PLT O3 C3 HO3 .
PLT HO3 O3 . .
PLT C2 C3 C2A .
PLT C2A C2 H2A1 .
PLT H2A3 C2A . .
PLT H2A2 C2A . .
PLT H2A1 C2A . .
PLT C5 C4 C5A .
PLT C6 C5 N1 .
PLT H6 C6 . .
PLT N1 C6 . .
PLT C5A C5 O4P .
PLT H5A1 C5A . .
PLT H5A2 C5A . .
PLT O4P C5A P .
PLT P O4P O3P .
PLT O1P P . .
PLT O2P P . .
PLT O3P P . END
PLT N1 C2 . ADD
PLT CG CD1 . ADD
PLT CE2 CZ2 . 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
PLT N1 C2 double 1.350 0.020
PLT N1 C6 single 1.337 0.020
PLT C2A C2 single 1.506 0.020
PLT C2 C3 single 1.487 0.020
PLT H2A1 C2A single 1.059 0.020
PLT H2A2 C2A single 1.059 0.020
PLT H2A3 C2A single 1.059 0.020
PLT O3 C3 single 1.362 0.020
PLT C3 C4 double 1.487 0.020
PLT HO3 O3 single 0.967 0.020
PLT C4 C4A single 1.480 0.020
PLT C5 C4 single 1.487 0.020
PLT C4A N double 1.260 0.020
PLT H4A C4A single 1.077 0.020
PLT C6 C5 double 1.390 0.020
PLT C5A C5 single 1.511 0.020
PLT H6 C6 single 1.083 0.020
PLT O4P C5A single 1.426 0.020
PLT H5A1 C5A single 1.092 0.020
PLT H5A2 C5A single 1.092 0.020
PLT P O4P single 1.610 0.020
PLT O1P P deloc 1.510 0.020
PLT O2P P deloc 1.510 0.020
PLT O3P P deloc 1.510 0.020
PLT N CA single 1.455 0.020
PLT CA C single 1.500 0.020
PLT CB CA single 1.524 0.020
PLT HA CA single 1.099 0.020
PLT O C deloc 1.250 0.020
PLT C OXT deloc 1.250 0.020
PLT CG CB single 1.510 0.020
PLT HB1 CB single 1.092 0.020
PLT HB2 CB single 1.092 0.020
PLT CG CD1 double 1.387 0.020
PLT CD2 CG single 1.490 0.020
PLT CD1 NE1 single 1.350 0.020
PLT HD1 CD1 single 1.083 0.020
PLT NE1 CE2 single 1.340 0.020
PLT HNE NE1 single 1.040 0.020
PLT CE2 CZ2 double 1.390 0.020
PLT CE2 CD2 single 1.490 0.020
PLT CZ2 CH2 single 1.390 0.020
PLT HZ2 CZ2 single 1.083 0.020
PLT CH2 CZ3 double 1.390 0.020
PLT HH2 CH2 single 1.083 0.020
PLT CZ3 CE3 single 1.390 0.020
PLT HZ3 CZ3 single 1.083 0.020
PLT CE3 CD2 double 1.390 0.020
PLT HE3 CE3 single 1.083 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
PLT OXT C O 123.000 3.000
PLT OXT C CA 118.500 3.000
PLT O C CA 118.500 3.000
PLT C CA HA 108.810 3.000
PLT C CA CB 109.470 3.000
PLT C CA N 111.600 3.000
PLT HA CA CB 108.340 3.000
PLT HA CA N 109.470 3.000
PLT CB CA N 105.000 3.000
PLT CA CB HB1 109.470 3.000
PLT CA CB HB2 109.470 3.000
PLT CA CB CG 109.470 3.000
PLT HB1 CB HB2 107.900 3.000
PLT HB1 CB CG 109.470 3.000
PLT HB2 CB CG 109.470 3.000
PLT CB CG CD2 126.000 3.000
PLT CB CG CD1 126.000 3.000
PLT CD2 CG CD1 108.000 3.000
PLT CG CD2 CE3 126.000 3.000
PLT CG CD2 CE2 108.000 3.000
PLT CE3 CD2 CE2 120.000 3.000
PLT CD2 CE3 HE3 120.000 3.000
PLT CD2 CE3 CZ3 120.000 3.000
PLT HE3 CE3 CZ3 120.000 3.000
PLT CE3 CZ3 HZ3 120.000 3.000
PLT CE3 CZ3 CH2 120.000 3.000
PLT HZ3 CZ3 CH2 120.000 3.000
PLT CZ3 CH2 HH2 120.000 3.000
PLT CZ3 CH2 CZ2 120.000 3.000
PLT HH2 CH2 CZ2 120.000 3.000
PLT CH2 CZ2 HZ2 120.000 3.000
PLT CH2 CZ2 CE2 120.000 3.000
PLT HZ2 CZ2 CE2 120.000 3.000
PLT CD2 CE2 NE1 108.000 3.000
PLT CD2 CE2 CZ2 120.000 3.000
PLT NE1 CE2 CZ2 132.000 3.000
PLT CE2 NE1 HNE 126.000 3.000
PLT CE2 NE1 CD1 108.000 3.000
PLT HNE NE1 CD1 126.000 3.000
PLT NE1 CD1 HD1 126.000 3.000
PLT NE1 CD1 CG 108.000 3.000
PLT HD1 CD1 CG 126.000 3.000
PLT CA N C4A 120.000 3.000
PLT N C4A H4A 120.000 3.000
PLT N C4A C4 120.000 3.000
PLT H4A C4A C4 120.000 3.000
PLT C4A C4 C3 120.000 3.000
PLT C4A C4 C5 120.000 3.000
PLT C3 C4 C5 120.000 3.000
PLT C4 C3 O3 120.000 3.000
PLT C4 C3 C2 120.000 3.000
PLT O3 C3 C2 120.000 3.000
PLT C3 O3 HO3 109.470 3.000
PLT C3 C2 C2A 120.000 3.000
PLT C3 C2 N1 120.000 3.000
PLT C2A C2 N1 120.000 3.000
PLT C2 C2A H2A3 109.470 3.000
PLT C2 C2A H2A2 109.470 3.000
PLT C2 C2A H2A1 109.470 3.000
PLT H2A3 C2A H2A2 109.470 3.000
PLT H2A3 C2A H2A1 109.470 3.000
PLT H2A2 C2A H2A1 109.470 3.000
PLT C4 C5 C6 120.000 3.000
PLT C4 C5 C5A 120.000 3.000
PLT C6 C5 C5A 120.000 3.000
PLT C5 C6 H6 120.000 3.000
PLT C5 C6 N1 120.000 3.000
PLT H6 C6 N1 120.000 3.000
PLT C6 N1 C2 120.000 3.000
PLT C5 C5A H5A1 109.470 3.000
PLT C5 C5A H5A2 109.470 3.000
PLT C5 C5A O4P 109.470 3.000
PLT H5A1 C5A H5A2 107.900 3.000
PLT H5A1 C5A O4P 109.470 3.000
PLT H5A2 C5A O4P 109.470 3.000
PLT C5A O4P P 120.500 3.000
PLT O4P P O1P 108.200 3.000
PLT O4P P O2P 108.200 3.000
PLT O4P P O3P 108.200 3.000
PLT O1P P O2P 119.900 3.000
PLT O1P P O3P 119.900 3.000
PLT O2P P O3P 119.900 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
PLT var_1 OXT C CA N -30.061 20.000 3
PLT var_2 C CA CB CG 179.988 20.000 3
PLT var_3 CA CB CG CD2 -90.293 20.000 2
PLT CONST_1 CB CG CD1 NE1 180.000 0.000 0
PLT CONST_2 CB CG CD2 CE2 180.000 0.000 0
PLT CONST_3 CG CD2 CE3 CZ3 180.000 0.000 0
PLT CONST_4 CD2 CE3 CZ3 CH2 0.000 0.000 0
PLT CONST_5 CE3 CZ3 CH2 CZ2 0.000 0.000 0
PLT CONST_6 CZ3 CH2 CZ2 CE2 0.000 0.000 0
PLT CONST_7 CG CD2 CE2 NE1 0.000 0.000 0
PLT CONST_8 CD2 CE2 CZ2 CH2 0.000 0.000 0
PLT CONST_9 CD2 CE2 NE1 CD1 0.000 0.000 0
PLT CONST_10 CE2 NE1 CD1 CG 0.000 0.000 0
PLT var_4 C CA N C4A -119.955 20.000 3
PLT CONST_11 CA N C4A C4 179.997 0.000 0
PLT var_5 N C4A C4 C5 179.991 20.000 1
PLT CONST_12 C4A C4 C3 C2 180.000 0.000 0
PLT var_6 C4 C3 O3 HO3 90.024 20.000 1
PLT CONST_13 C4 C3 C2 C2A 180.000 0.000 0
PLT var_7 C3 C2 C2A H2A1 -90.208 20.000 1
PLT CONST_14 C4A C4 C5 C5A 0.000 0.000 0
PLT CONST_15 C4 C5 C6 N1 0.000 0.000 0
PLT CONST_16 C5 C6 N1 C2 0.000 0.000 0
PLT CONST_17 C6 N1 C2 C3 0.000 0.000 0
PLT var_8 C4 C5 C5A O4P -179.959 20.000 2
PLT var_9 C5 C5A O4P P 179.989 20.000 1
PLT var_10 C5A O4P P O3P -59.984 20.000 1
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
PLT chir_01 CA N C CB 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
PLT plan-1 N1 0.020
PLT plan-1 C2 0.020
PLT plan-1 C6 0.020
PLT plan-1 C3 0.020
PLT plan-1 C4 0.020
PLT plan-1 C5 0.020
PLT plan-1 C2A 0.020
PLT plan-1 O3 0.020
PLT plan-1 C4A 0.020
PLT plan-1 C5A 0.020
PLT plan-1 H6 0.020
PLT plan-1 H4A 0.020
PLT plan-2 C4A 0.020
PLT plan-2 C4 0.020
PLT plan-2 N 0.020
PLT plan-2 H4A 0.020
PLT plan-2 CA 0.020
PLT plan-3 C 0.020
PLT plan-3 CA 0.020
PLT plan-3 O 0.020
PLT plan-3 OXT 0.020
PLT plan-4 CG 0.020
PLT plan-4 CB 0.020
PLT plan-4 CD1 0.020
PLT plan-4 CD2 0.020
PLT plan-4 NE1 0.020
PLT plan-4 HD1 0.020
PLT plan-4 CE2 0.020
PLT plan-4 HNE 0.020
PLT plan-4 CZ2 0.020
PLT plan-4 CH2 0.020
PLT plan-4 CZ3 0.020
PLT plan-4 CE3 0.020
PLT plan-4 HZ2 0.020
PLT plan-4 HH2 0.020
PLT plan-4 HZ3 0.020
PLT plan-4 HE3 0.020
# ------------------------------------------------------
|
