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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
PFM PFM '1-AMINO-7-(2-METHYL-3-OXIDO-5-((PHOS' non-polymer 41 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFM
#
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
PFM OP3 O OP -0.666 0.000 0.000 0.000
PFM P P P 0.000 0.216 -0.945 -1.161
PFM OP1 O OP -0.666 -0.173 -2.348 -0.748
PFM OP2 O OP -0.666 1.674 -0.925 -1.565
PFM OP4 O O2 0.000 -0.693 -0.482 -2.407
PFM C5A C CH2 0.000 -2.051 -0.523 -1.966
PFM H5A1 H H 0.000 -2.178 0.154 -1.119
PFM H5A2 H H 0.000 -2.303 -1.540 -1.658
PFM C5 C CR6 0.000 -2.958 -0.098 -3.091
PFM C6 C CR16 0.000 -2.434 0.254 -4.317
PFM H6 H H 0.000 -1.362 0.223 -4.466
PFM N1 N NRD6 0.000 -3.217 0.628 -5.310
PFM C2 C CR6 0.000 -4.529 0.686 -5.186
PFM C2A C CH3 0.000 -5.369 1.121 -6.360
PFM H2A3 H H 0.000 -6.247 1.599 -6.008
PFM H2A2 H H 0.000 -4.816 1.797 -6.959
PFM H2A1 H H 0.000 -5.636 0.274 -6.937
PFM C3 C CR6 0.000 -5.144 0.356 -3.991
PFM O3 O OH1 0.000 -6.496 0.418 -3.869
PFM HO3 H H 0.000 -6.751 1.298 -3.559
PFM C4 C CR6 0.000 -4.346 -0.054 -2.907
PFM C4A C C1 0.000 -4.951 -0.420 -1.616
PFM H4A H H 0.000 -4.805 -1.408 -1.214
PFM C4B C C1 0.000 -5.686 0.480 -0.940
PFM H4B H H 0.000 -5.832 1.469 -1.342
PFM CD C C 0.000 -6.290 0.114 0.349
PFM OE O OH1 0.000 -6.105 -1.133 0.856
PFM HOE H H 0.000 -6.851 -1.702 0.610
PFM CG C C1 0.000 -7.021 1.007 1.022
PFM HG H H 0.000 -7.239 1.966 0.582
PFM CB C CH2 0.000 -7.540 0.675 2.398
PFM HB1 H H 0.000 -7.141 -0.292 2.712
PFM HB2 H H 0.000 -8.630 0.627 2.373
PFM CA C CH1 0.000 -7.097 1.756 3.385
PFM HA H H 0.000 -7.499 2.728 3.068
PFM N N NH2 0.000 -5.630 1.818 3.416
PFM HN2 H H 0.000 -5.133 1.742 4.296
PFM HN1 H H 0.000 -5.104 1.937 2.558
PFM C C C 0.000 -7.616 1.422 4.760
PFM OA O OC -0.500 -6.926 0.726 5.537
PFM OB O OC -0.500 -8.736 1.844 5.125
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
PFM OP3 n/a P START
PFM P OP3 OP4 .
PFM OP1 P . .
PFM OP2 P . .
PFM OP4 P C5A .
PFM C5A OP4 C5 .
PFM H5A1 C5A . .
PFM H5A2 C5A . .
PFM C5 C5A C4 .
PFM C6 C5 N1 .
PFM H6 C6 . .
PFM N1 C6 C2 .
PFM C2 N1 C3 .
PFM C2A C2 H2A1 .
PFM H2A3 C2A . .
PFM H2A2 C2A . .
PFM H2A1 C2A . .
PFM C3 C2 O3 .
PFM O3 C3 HO3 .
PFM HO3 O3 . .
PFM C4 C5 C4A .
PFM C4A C4 C4B .
PFM H4A C4A . .
PFM C4B C4A CD .
PFM H4B C4B . .
PFM CD C4B CG .
PFM OE CD HOE .
PFM HOE OE . .
PFM CG CD CB .
PFM HG CG . .
PFM CB CG CA .
PFM HB1 CB . .
PFM HB2 CB . .
PFM CA CB C .
PFM HA CA . .
PFM N CA HN1 .
PFM HN2 N . .
PFM HN1 N . .
PFM C CA OB .
PFM OA C . .
PFM OB C . END
PFM C4 C3 . 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
PFM N CA single 1.450 0.020
PFM HN1 N single 1.010 0.020
PFM HN2 N single 1.010 0.020
PFM C CA single 1.500 0.020
PFM CA CB single 1.524 0.020
PFM HA CA single 1.099 0.020
PFM OA C deloc 1.250 0.020
PFM OB C deloc 1.250 0.020
PFM CB CG single 1.510 0.020
PFM HB1 CB single 1.092 0.020
PFM HB2 CB single 1.092 0.020
PFM CG CD double 1.340 0.020
PFM HG CG single 1.077 0.020
PFM OE CD single 1.330 0.020
PFM CD C4B single 1.475 0.020
PFM HOE OE single 0.967 0.020
PFM C4B C4A double 1.330 0.020
PFM H4B C4B single 1.077 0.020
PFM C4A C4 single 1.480 0.020
PFM H4A C4A single 1.077 0.020
PFM C4 C3 double 1.487 0.020
PFM C4 C5 single 1.487 0.020
PFM O3 C3 single 1.362 0.020
PFM C3 C2 single 1.487 0.020
PFM HO3 O3 single 0.967 0.020
PFM C2A C2 single 1.506 0.020
PFM C2 N1 double 1.350 0.020
PFM H2A1 C2A single 1.059 0.020
PFM H2A2 C2A single 1.059 0.020
PFM H2A3 C2A single 1.059 0.020
PFM N1 C6 single 1.337 0.020
PFM C6 C5 double 1.390 0.020
PFM H6 C6 single 1.083 0.020
PFM C5 C5A single 1.511 0.020
PFM C5A OP4 single 1.426 0.020
PFM H5A1 C5A single 1.092 0.020
PFM H5A2 C5A single 1.092 0.020
PFM OP1 P deloc 1.510 0.020
PFM OP2 P deloc 1.510 0.020
PFM P OP3 deloc 1.510 0.020
PFM OP4 P single 1.610 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
PFM OP3 P OP1 119.900 3.000
PFM OP3 P OP2 119.900 3.000
PFM OP3 P OP4 108.200 3.000
PFM OP1 P OP2 119.900 3.000
PFM OP1 P OP4 108.200 3.000
PFM OP2 P OP4 108.200 3.000
PFM P OP4 C5A 120.500 3.000
PFM OP4 C5A H5A1 109.470 3.000
PFM OP4 C5A H5A2 109.470 3.000
PFM OP4 C5A C5 109.470 3.000
PFM H5A1 C5A H5A2 107.900 3.000
PFM H5A1 C5A C5 109.470 3.000
PFM H5A2 C5A C5 109.470 3.000
PFM C5A C5 C6 120.000 3.000
PFM C5A C5 C4 120.000 3.000
PFM C6 C5 C4 120.000 3.000
PFM C5 C6 H6 120.000 3.000
PFM C5 C6 N1 120.000 3.000
PFM H6 C6 N1 120.000 3.000
PFM C6 N1 C2 120.000 3.000
PFM N1 C2 C2A 120.000 3.000
PFM N1 C2 C3 120.000 3.000
PFM C2A C2 C3 120.000 3.000
PFM C2 C2A H2A3 109.470 3.000
PFM C2 C2A H2A2 109.470 3.000
PFM C2 C2A H2A1 109.470 3.000
PFM H2A3 C2A H2A2 109.470 3.000
PFM H2A3 C2A H2A1 109.470 3.000
PFM H2A2 C2A H2A1 109.470 3.000
PFM C2 C3 O3 120.000 3.000
PFM C2 C3 C4 120.000 3.000
PFM O3 C3 C4 120.000 3.000
PFM C3 O3 HO3 109.470 3.000
PFM C5 C4 C4A 120.000 3.000
PFM C5 C4 C3 120.000 3.000
PFM C4A C4 C3 120.000 3.000
PFM C4 C4A H4A 120.000 3.000
PFM C4 C4A C4B 120.000 3.000
PFM H4A C4A C4B 120.000 3.000
PFM C4A C4B H4B 120.000 3.000
PFM C4A C4B CD 120.000 3.000
PFM H4B C4B CD 120.000 3.000
PFM C4B CD OE 120.000 3.000
PFM C4B CD CG 120.000 3.000
PFM OE CD CG 120.000 3.000
PFM CD OE HOE 109.470 3.000
PFM CD CG HG 120.000 3.000
PFM CD CG CB 120.500 3.000
PFM HG CG CB 120.000 3.000
PFM CG CB HB1 109.470 3.000
PFM CG CB HB2 109.470 3.000
PFM CG CB CA 109.470 3.000
PFM HB1 CB HB2 107.900 3.000
PFM HB1 CB CA 109.470 3.000
PFM HB2 CB CA 109.470 3.000
PFM CB CA HA 108.340 3.000
PFM CB CA N 109.470 3.000
PFM CB CA C 109.470 3.000
PFM HA CA N 109.470 3.000
PFM HA CA C 108.810 3.000
PFM N CA C 109.470 3.000
PFM CA N HN2 120.000 3.000
PFM CA N HN1 120.000 3.000
PFM HN2 N HN1 120.000 3.000
PFM CA C OA 118.500 3.000
PFM CA C OB 118.500 3.000
PFM OA C OB 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
PFM var_1 OP3 P OP4 C5A -59.984 20.000 1
PFM var_2 P OP4 C5A C5 -179.992 20.000 1
PFM var_3 OP4 C5A C5 C4 -179.948 20.000 2
PFM CONST_1 C5A C5 C6 N1 180.000 0.000 0
PFM CONST_2 C5 C6 N1 C2 0.000 0.000 0
PFM CONST_3 C6 N1 C2 C3 0.000 0.000 0
PFM var_4 N1 C2 C2A H2A1 89.963 20.000 1
PFM CONST_4 N1 C2 C3 O3 180.000 0.000 0
PFM var_5 C2 C3 O3 HO3 -90.558 20.000 1
PFM CONST_5 C5A C5 C4 C4A 0.000 0.000 0
PFM CONST_6 C5 C4 C3 C2 0.000 0.000 0
PFM var_6 C5 C4 C4A C4B 120.046 20.000 1
PFM CONST_7 C4 C4A C4B CD 179.973 0.000 0
PFM var_7 C4A C4B CD CG -179.995 20.000 1
PFM var_8 C4B CD OE HOE -94.940 20.000 1
PFM CONST_8 C4B CD CG CB -174.641 0.000 0
PFM var_9 CD CG CB CA 125.390 20.000 1
PFM var_10 CG CB CA C -179.988 20.000 3
PFM var_11 CB CA N HN1 53.724 20.000 1
PFM var_12 CB CA C OB -90.084 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
PFM 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
PFM plan-1 N 0.020
PFM plan-1 CA 0.020
PFM plan-1 HN1 0.020
PFM plan-1 HN2 0.020
PFM plan-2 C 0.020
PFM plan-2 CA 0.020
PFM plan-2 OA 0.020
PFM plan-2 OB 0.020
PFM plan-3 CG 0.020
PFM plan-3 CB 0.020
PFM plan-3 CD 0.020
PFM plan-3 HG 0.020
PFM plan-3 OE 0.020
PFM plan-3 C4B 0.020
PFM plan-3 H4B 0.020
PFM plan-4 C4B 0.020
PFM plan-4 CD 0.020
PFM plan-4 C4A 0.020
PFM plan-4 H4B 0.020
PFM plan-4 C4 0.020
PFM plan-4 H4A 0.020
PFM plan-5 C4 0.020
PFM plan-5 C4A 0.020
PFM plan-5 C3 0.020
PFM plan-5 C5 0.020
PFM plan-5 C2 0.020
PFM plan-5 N1 0.020
PFM plan-5 C6 0.020
PFM plan-5 O3 0.020
PFM plan-5 C2A 0.020
PFM plan-5 H6 0.020
PFM plan-5 C5A 0.020
PFM plan-5 H4A 0.020
# ------------------------------------------------------
|
