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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
PFG PFG '10-PARPARGYL-5,8-DIDEAZAFOLATE-4-GLU' non-polymer 101 62 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFG
#
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
PFG O24 O OC -0.500 0.000 0.000 0.000
PFG CT4 C C 0.000 1.158 0.436 0.185
PFG O14 O OC -0.500 2.145 -0.317 0.339
PFG CA4 C CH1 0.000 1.198 1.954 0.196
PFG HA4 H H 0.000 1.603 2.278 1.165
PFG CB4 C CH2 0.000 2.101 2.520 -0.913
PFG HB41 H H 0.000 3.088 2.082 -0.749
PFG HB42 H H 0.000 2.149 3.597 -0.742
PFG CG4 C CH2 0.000 1.654 2.249 -2.352
PFG HG41 H H 0.000 0.630 2.615 -2.445
PFG HG42 H H 0.000 1.667 1.167 -2.495
PFG CD4 C C 0.000 2.522 2.907 -3.396
PFG OE O OC -0.500 2.092 2.737 -4.559
PFG OE4 O OC -0.500 3.566 3.544 -3.135
PFG NP4 N NH1 0.000 -0.160 2.439 0.093
PFG HNP4 H H 0.000 -0.822 1.912 -0.459
PFG CD3 C C 0.000 -0.590 3.599 0.721
PFG OE3 O O 0.000 0.112 4.326 1.418
PFG CG3 C CH2 0.000 -2.051 3.889 0.420
PFG HG31 H H 0.000 -2.631 3.030 0.763
PFG HG32 H H 0.000 -2.147 3.983 -0.664
PFG CB3 C CH2 0.000 -2.573 5.160 1.092
PFG HB31 H H 0.000 -3.624 5.269 0.814
PFG HB32 H H 0.000 -2.003 6.000 0.690
PFG CA3 C CH1 0.000 -2.446 5.138 2.617
PFG HA3 H H 0.000 -1.388 5.012 2.889
PFG CT3 C C 0.000 -2.960 6.438 3.205
PFG O23 O OC -0.500 -2.049 7.287 3.329
PFG O13 O OC -0.500 -4.153 6.675 3.497
PFG NP3 N NH1 0.000 -3.220 4.079 3.220
PFG HNP3 H H 0.000 -4.042 3.745 2.738
PFG CD2 C C 0.000 -2.880 3.501 4.435
PFG OE2 O O 0.000 -1.910 3.815 5.119
PFG CG2 C CH2 0.000 -3.882 2.435 4.847
PFG HG21 H H 0.000 -3.900 1.682 4.057
PFG HG22 H H 0.000 -4.860 2.916 4.912
PFG CB2 C CH2 0.000 -3.551 1.767 6.183
PFG HB21 H H 0.000 -3.549 2.547 6.947
PFG HB22 H H 0.000 -2.549 1.341 6.096
PFG CA2 C CH1 0.000 -4.541 0.668 6.576
PFG HA2 H H 0.000 -4.229 0.226 7.532
PFG CT2 C C 0.000 -5.935 1.247 6.725
PFG O22 O OC -0.500 -6.164 1.613 7.899
PFG O12 O OC -0.500 -6.758 1.395 5.795
PFG NP2 N NH1 0.000 -4.634 -0.373 5.579
PFG HNP2 H H 0.000 -5.286 -0.257 4.817
PFG CD1 C C 0.000 -3.863 -1.526 5.626
PFG OE1 O O 0.000 -3.037 -1.787 6.497
PFG CG1 C CH2 0.000 -4.184 -2.461 4.473
PFG HG11 H H 0.000 -3.996 -1.913 3.547
PFG HG12 H H 0.000 -5.246 -2.707 4.540
PFG CB1 C CH2 0.000 -3.359 -3.750 4.481
PFG HB11 H H 0.000 -3.577 -4.272 5.415
PFG HB12 H H 0.000 -2.305 -3.464 4.463
PFG CA1 C CH1 0.000 -3.658 -4.672 3.297
PFG HA1 H H 0.000 -3.454 -4.135 2.360
PFG CT1 C C 0.000 -2.787 -5.910 3.361
PFG O21 O OC -0.500 -1.716 -5.761 2.732
PFG O11 O OC -0.500 -3.059 -6.952 3.998
PFG NP1 N NH1 0.000 -5.024 -5.132 3.290
PFG HNP1 H H 0.000 -5.519 -5.196 4.168
PFG C C C 0.000 -5.686 -5.490 2.124
PFG O O O 0.000 -5.193 -5.455 0.999
PFG C11 C CR6 0.000 -7.100 -5.919 2.282
PFG C16 C CR16 0.000 -7.498 -6.472 3.482
PFG H16 H H 0.000 -6.792 -6.593 4.294
PFG C15 C CR16 0.000 -8.825 -6.873 3.631
PFG H15 H H 0.000 -9.157 -7.310 4.565
PFG C14 C CR6 0.000 -9.725 -6.712 2.577
PFG C13 C CR16 0.000 -9.297 -6.149 1.374
PFG H13 H H 0.000 -9.996 -6.024 0.556
PFG C12 C CR16 0.000 -7.970 -5.748 1.226
PFG H12 H H 0.000 -7.628 -5.309 0.297
PFG N10 N N 0.000 -11.067 -7.118 2.728
PFG CP1 C CH2 0.000 -12.010 -6.956 1.640
PFG HP11 H H 0.000 -12.839 -7.651 1.785
PFG HP12 H H 0.000 -11.505 -7.185 0.699
PFG CP2 C CSP 0.000 -12.523 -5.584 1.599
PFG CP3 C CSP1 0.000 -12.945 -4.461 1.563
PFG HP3 H H 0.000 -13.283 -3.563 1.534
PFG C9 C CH2 0.000 -11.518 -7.716 3.969
PFG H91 H H 0.000 -10.727 -8.372 4.338
PFG H92 H H 0.000 -12.411 -8.308 3.756
PFG C6 C CR6 0.000 -11.839 -6.681 5.008
PFG C5 C CR16 0.000 -13.127 -6.165 5.089
PFG H5 H H 0.000 -13.898 -6.504 4.408
PFG C7 C CR16 0.000 -10.842 -6.251 5.877
PFG H7 H H 0.000 -9.842 -6.660 5.802
PFG C8 C CR16 0.000 -11.133 -5.289 6.846
PFG H8 H H 0.000 -10.358 -4.952 7.524
PFG C8A C CR66 0.000 -12.423 -4.759 6.944
PFG N1 N NR16 0.000 -12.751 -3.796 7.899
PFG HN1 H H 0.000 -12.030 -3.452 8.564
PFG C4A C CR66 0.000 -13.415 -5.202 6.060
PFG C4 C CR6 0.000 -14.780 -4.621 6.187
PFG O4 O O 0.000 -15.654 -5.004 5.417
PFG N3 N NRD6 0.000 -15.013 -3.670 7.166
PFG C2 C CR6 0.000 -14.036 -3.305 7.955
PFG NA2 N NH2 0.000 -14.212 -2.368 8.943
PFG HN22 H H 0.000 -14.850 -1.593 8.804
PFG HN21 H H 0.000 -13.707 -2.446 9.817
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
PFG O24 n/a CT4 START
PFG CT4 O24 CA4 .
PFG O14 CT4 . .
PFG CA4 CT4 NP4 .
PFG HA4 CA4 . .
PFG CB4 CA4 CG4 .
PFG HB41 CB4 . .
PFG HB42 CB4 . .
PFG CG4 CB4 CD4 .
PFG HG41 CG4 . .
PFG HG42 CG4 . .
PFG CD4 CG4 OE4 .
PFG OE CD4 . .
PFG OE4 CD4 . .
PFG NP4 CA4 CD3 .
PFG HNP4 NP4 . .
PFG CD3 NP4 CG3 .
PFG OE3 CD3 . .
PFG CG3 CD3 CB3 .
PFG HG31 CG3 . .
PFG HG32 CG3 . .
PFG CB3 CG3 CA3 .
PFG HB31 CB3 . .
PFG HB32 CB3 . .
PFG CA3 CB3 NP3 .
PFG HA3 CA3 . .
PFG CT3 CA3 O13 .
PFG O23 CT3 . .
PFG O13 CT3 . .
PFG NP3 CA3 CD2 .
PFG HNP3 NP3 . .
PFG CD2 NP3 CG2 .
PFG OE2 CD2 . .
PFG CG2 CD2 CB2 .
PFG HG21 CG2 . .
PFG HG22 CG2 . .
PFG CB2 CG2 CA2 .
PFG HB21 CB2 . .
PFG HB22 CB2 . .
PFG CA2 CB2 NP2 .
PFG HA2 CA2 . .
PFG CT2 CA2 O12 .
PFG O22 CT2 . .
PFG O12 CT2 . .
PFG NP2 CA2 CD1 .
PFG HNP2 NP2 . .
PFG CD1 NP2 CG1 .
PFG OE1 CD1 . .
PFG CG1 CD1 CB1 .
PFG HG11 CG1 . .
PFG HG12 CG1 . .
PFG CB1 CG1 CA1 .
PFG HB11 CB1 . .
PFG HB12 CB1 . .
PFG CA1 CB1 NP1 .
PFG HA1 CA1 . .
PFG CT1 CA1 O11 .
PFG O21 CT1 . .
PFG O11 CT1 . .
PFG NP1 CA1 C .
PFG HNP1 NP1 . .
PFG C NP1 C11 .
PFG O C . .
PFG C11 C C16 .
PFG C16 C11 C15 .
PFG H16 C16 . .
PFG C15 C16 C14 .
PFG H15 C15 . .
PFG C14 C15 N10 .
PFG C13 C14 C12 .
PFG H13 C13 . .
PFG C12 C13 H12 .
PFG H12 C12 . .
PFG N10 C14 C9 .
PFG CP1 N10 CP2 .
PFG HP11 CP1 . .
PFG HP12 CP1 . .
PFG CP2 CP1 CP3 .
PFG CP3 CP2 HP3 .
PFG HP3 CP3 . .
PFG C9 N10 C6 .
PFG H91 C9 . .
PFG H92 C9 . .
PFG C6 C9 C7 .
PFG C5 C6 H5 .
PFG H5 C5 . .
PFG C7 C6 C8 .
PFG H7 C7 . .
PFG C8 C7 C8A .
PFG H8 C8 . .
PFG C8A C8 C4A .
PFG N1 C8A HN1 .
PFG HN1 N1 . .
PFG C4A C8A C4 .
PFG C4 C4A N3 .
PFG O4 C4 . .
PFG N3 C4 C2 .
PFG C2 N3 NA2 .
PFG NA2 C2 HN21 .
PFG HN22 NA2 . .
PFG HN21 NA2 . END
PFG N1 C2 . ADD
PFG C4A C5 . ADD
PFG C11 C12 . 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
PFG N1 C2 single 1.337 0.020
PFG N1 C8A single 1.337 0.020
PFG HN1 N1 single 1.040 0.020
PFG NA2 C2 single 1.355 0.020
PFG C2 N3 double 1.350 0.020
PFG HN21 NA2 single 1.010 0.020
PFG HN22 NA2 single 1.010 0.020
PFG N3 C4 single 1.350 0.020
PFG O4 C4 double 1.250 0.020
PFG C4 C4A single 1.490 0.020
PFG C4A C5 double 1.390 0.020
PFG C4A C8A single 1.490 0.020
PFG C5 C6 single 1.390 0.020
PFG H5 C5 single 1.083 0.020
PFG C7 C6 double 1.390 0.020
PFG C6 C9 single 1.511 0.020
PFG C8 C7 single 1.390 0.020
PFG H7 C7 single 1.083 0.020
PFG C8A C8 double 1.390 0.020
PFG H8 C8 single 1.083 0.020
PFG C9 N10 single 1.455 0.020
PFG H91 C9 single 1.092 0.020
PFG H92 C9 single 1.092 0.020
PFG CP1 N10 single 1.455 0.020
PFG N10 C14 single 1.400 0.020
PFG CP2 CP1 single 1.470 0.020
PFG HP11 CP1 single 1.092 0.020
PFG HP12 CP1 single 1.092 0.020
PFG CP3 CP2 triple 1.278 0.020
PFG HP3 CP3 single 1.022 0.020
PFG C11 C12 double 1.390 0.020
PFG C16 C11 single 1.390 0.020
PFG C11 C single 1.500 0.020
PFG C12 C13 single 1.390 0.020
PFG H12 C12 single 1.083 0.020
PFG C13 C14 double 1.390 0.020
PFG H13 C13 single 1.083 0.020
PFG C14 C15 single 1.390 0.020
PFG C15 C16 double 1.390 0.020
PFG H15 C15 single 1.083 0.020
PFG H16 C16 single 1.083 0.020
PFG O C double 1.220 0.020
PFG C NP1 single 1.330 0.020
PFG NP1 CA1 single 1.450 0.020
PFG HNP1 NP1 single 1.010 0.020
PFG CA1 CB1 single 1.524 0.020
PFG CT1 CA1 single 1.500 0.020
PFG HA1 CA1 single 1.099 0.020
PFG CB1 CG1 single 1.524 0.020
PFG HB11 CB1 single 1.092 0.020
PFG HB12 CB1 single 1.092 0.020
PFG CG1 CD1 single 1.510 0.020
PFG HG11 CG1 single 1.092 0.020
PFG HG12 CG1 single 1.092 0.020
PFG OE1 CD1 double 1.220 0.020
PFG CD1 NP2 single 1.330 0.020
PFG O11 CT1 deloc 1.250 0.020
PFG O21 CT1 deloc 1.250 0.020
PFG NP2 CA2 single 1.450 0.020
PFG HNP2 NP2 single 1.010 0.020
PFG CA2 CB2 single 1.524 0.020
PFG CT2 CA2 single 1.500 0.020
PFG HA2 CA2 single 1.099 0.020
PFG CB2 CG2 single 1.524 0.020
PFG HB21 CB2 single 1.092 0.020
PFG HB22 CB2 single 1.092 0.020
PFG CG2 CD2 single 1.510 0.020
PFG HG21 CG2 single 1.092 0.020
PFG HG22 CG2 single 1.092 0.020
PFG OE2 CD2 double 1.220 0.020
PFG CD2 NP3 single 1.330 0.020
PFG O12 CT2 deloc 1.250 0.020
PFG O22 CT2 deloc 1.250 0.020
PFG NP3 CA3 single 1.450 0.020
PFG HNP3 NP3 single 1.010 0.020
PFG CA3 CB3 single 1.524 0.020
PFG CT3 CA3 single 1.500 0.020
PFG HA3 CA3 single 1.099 0.020
PFG CB3 CG3 single 1.524 0.020
PFG HB31 CB3 single 1.092 0.020
PFG HB32 CB3 single 1.092 0.020
PFG CG3 CD3 single 1.510 0.020
PFG HG31 CG3 single 1.092 0.020
PFG HG32 CG3 single 1.092 0.020
PFG OE3 CD3 double 1.220 0.020
PFG CD3 NP4 single 1.330 0.020
PFG O13 CT3 deloc 1.250 0.020
PFG O23 CT3 deloc 1.250 0.020
PFG NP4 CA4 single 1.450 0.020
PFG HNP4 NP4 single 1.010 0.020
PFG CB4 CA4 single 1.524 0.020
PFG CA4 CT4 single 1.500 0.020
PFG HA4 CA4 single 1.099 0.020
PFG CG4 CB4 single 1.524 0.020
PFG HB41 CB4 single 1.092 0.020
PFG HB42 CB4 single 1.092 0.020
PFG CD4 CG4 single 1.510 0.020
PFG HG41 CG4 single 1.092 0.020
PFG HG42 CG4 single 1.092 0.020
PFG OE4 CD4 deloc 1.250 0.020
PFG OE CD4 deloc 1.250 0.020
PFG O14 CT4 deloc 1.250 0.020
PFG CT4 O24 deloc 1.250 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
PFG O24 CT4 O14 123.000 3.000
PFG O24 CT4 CA4 118.500 3.000
PFG O14 CT4 CA4 118.500 3.000
PFG CT4 CA4 HA4 108.810 3.000
PFG CT4 CA4 CB4 109.470 3.000
PFG CT4 CA4 NP4 111.600 3.000
PFG HA4 CA4 CB4 108.340 3.000
PFG HA4 CA4 NP4 108.550 3.000
PFG CB4 CA4 NP4 110.000 3.000
PFG CA4 CB4 HB41 109.470 3.000
PFG CA4 CB4 HB42 109.470 3.000
PFG CA4 CB4 CG4 111.000 3.000
PFG HB41 CB4 HB42 107.900 3.000
PFG HB41 CB4 CG4 109.470 3.000
PFG HB42 CB4 CG4 109.470 3.000
PFG CB4 CG4 HG41 109.470 3.000
PFG CB4 CG4 HG42 109.470 3.000
PFG CB4 CG4 CD4 109.470 3.000
PFG HG41 CG4 HG42 107.900 3.000
PFG HG41 CG4 CD4 109.470 3.000
PFG HG42 CG4 CD4 109.470 3.000
PFG CG4 CD4 OE 118.500 3.000
PFG CG4 CD4 OE4 118.500 3.000
PFG OE CD4 OE4 123.000 3.000
PFG CA4 NP4 HNP4 118.500 3.000
PFG CA4 NP4 CD3 121.500 3.000
PFG HNP4 NP4 CD3 120.000 3.000
PFG NP4 CD3 OE3 123.000 3.000
PFG NP4 CD3 CG3 116.500 3.000
PFG OE3 CD3 CG3 120.500 3.000
PFG CD3 CG3 HG31 109.470 3.000
PFG CD3 CG3 HG32 109.470 3.000
PFG CD3 CG3 CB3 109.470 3.000
PFG HG31 CG3 HG32 107.900 3.000
PFG HG31 CG3 CB3 109.470 3.000
PFG HG32 CG3 CB3 109.470 3.000
PFG CG3 CB3 HB31 109.470 3.000
PFG CG3 CB3 HB32 109.470 3.000
PFG CG3 CB3 CA3 111.000 3.000
PFG HB31 CB3 HB32 107.900 3.000
PFG HB31 CB3 CA3 109.470 3.000
PFG HB32 CB3 CA3 109.470 3.000
PFG CB3 CA3 HA3 108.340 3.000
PFG CB3 CA3 CT3 109.470 3.000
PFG CB3 CA3 NP3 110.000 3.000
PFG HA3 CA3 CT3 108.810 3.000
PFG HA3 CA3 NP3 108.550 3.000
PFG CT3 CA3 NP3 111.600 3.000
PFG CA3 CT3 O23 118.500 3.000
PFG CA3 CT3 O13 118.500 3.000
PFG O23 CT3 O13 123.000 3.000
PFG CA3 NP3 HNP3 118.500 3.000
PFG CA3 NP3 CD2 121.500 3.000
PFG HNP3 NP3 CD2 120.000 3.000
PFG NP3 CD2 OE2 123.000 3.000
PFG NP3 CD2 CG2 116.500 3.000
PFG OE2 CD2 CG2 120.500 3.000
PFG CD2 CG2 HG21 109.470 3.000
PFG CD2 CG2 HG22 109.470 3.000
PFG CD2 CG2 CB2 109.470 3.000
PFG HG21 CG2 HG22 107.900 3.000
PFG HG21 CG2 CB2 109.470 3.000
PFG HG22 CG2 CB2 109.470 3.000
PFG CG2 CB2 HB21 109.470 3.000
PFG CG2 CB2 HB22 109.470 3.000
PFG CG2 CB2 CA2 111.000 3.000
PFG HB21 CB2 HB22 107.900 3.000
PFG HB21 CB2 CA2 109.470 3.000
PFG HB22 CB2 CA2 109.470 3.000
PFG CB2 CA2 HA2 108.340 3.000
PFG CB2 CA2 CT2 109.470 3.000
PFG CB2 CA2 NP2 110.000 3.000
PFG HA2 CA2 CT2 108.810 3.000
PFG HA2 CA2 NP2 108.550 3.000
PFG CT2 CA2 NP2 111.600 3.000
PFG CA2 CT2 O22 118.500 3.000
PFG CA2 CT2 O12 118.500 3.000
PFG O22 CT2 O12 123.000 3.000
PFG CA2 NP2 HNP2 118.500 3.000
PFG CA2 NP2 CD1 121.500 3.000
PFG HNP2 NP2 CD1 120.000 3.000
PFG NP2 CD1 OE1 123.000 3.000
PFG NP2 CD1 CG1 116.500 3.000
PFG OE1 CD1 CG1 120.500 3.000
PFG CD1 CG1 HG11 109.470 3.000
PFG CD1 CG1 HG12 109.470 3.000
PFG CD1 CG1 CB1 109.470 3.000
PFG HG11 CG1 HG12 107.900 3.000
PFG HG11 CG1 CB1 109.470 3.000
PFG HG12 CG1 CB1 109.470 3.000
PFG CG1 CB1 HB11 109.470 3.000
PFG CG1 CB1 HB12 109.470 3.000
PFG CG1 CB1 CA1 111.000 3.000
PFG HB11 CB1 HB12 107.900 3.000
PFG HB11 CB1 CA1 109.470 3.000
PFG HB12 CB1 CA1 109.470 3.000
PFG CB1 CA1 HA1 108.340 3.000
PFG CB1 CA1 CT1 109.470 3.000
PFG CB1 CA1 NP1 110.000 3.000
PFG HA1 CA1 CT1 108.810 3.000
PFG HA1 CA1 NP1 108.550 3.000
PFG CT1 CA1 NP1 111.600 3.000
PFG CA1 CT1 O21 118.500 3.000
PFG CA1 CT1 O11 118.500 3.000
PFG O21 CT1 O11 123.000 3.000
PFG CA1 NP1 HNP1 118.500 3.000
PFG CA1 NP1 C 121.500 3.000
PFG HNP1 NP1 C 120.000 3.000
PFG NP1 C O 123.000 3.000
PFG NP1 C C11 120.000 3.000
PFG O C C11 120.500 3.000
PFG C C11 C16 120.000 3.000
PFG C C11 C12 120.000 3.000
PFG C16 C11 C12 120.000 3.000
PFG C11 C16 H16 120.000 3.000
PFG C11 C16 C15 120.000 3.000
PFG H16 C16 C15 120.000 3.000
PFG C16 C15 H15 120.000 3.000
PFG C16 C15 C14 120.000 3.000
PFG H15 C15 C14 120.000 3.000
PFG C15 C14 C13 120.000 3.000
PFG C15 C14 N10 120.000 3.000
PFG C13 C14 N10 120.000 3.000
PFG C14 C13 H13 120.000 3.000
PFG C14 C13 C12 120.000 3.000
PFG H13 C13 C12 120.000 3.000
PFG C13 C12 H12 120.000 3.000
PFG C13 C12 C11 120.000 3.000
PFG H12 C12 C11 120.000 3.000
PFG C14 N10 CP1 120.000 3.000
PFG C14 N10 C9 120.000 3.000
PFG CP1 N10 C9 120.000 3.000
PFG N10 CP1 HP11 109.470 3.000
PFG N10 CP1 HP12 109.470 3.000
PFG N10 CP1 CP2 109.500 3.000
PFG HP11 CP1 HP12 107.900 3.000
PFG HP11 CP1 CP2 109.500 3.000
PFG HP12 CP1 CP2 109.500 3.000
PFG CP1 CP2 CP3 180.000 3.000
PFG CP2 CP3 HP3 179.912 3.000
PFG N10 C9 H91 109.470 3.000
PFG N10 C9 H92 109.470 3.000
PFG N10 C9 C6 109.470 3.000
PFG H91 C9 H92 107.900 3.000
PFG H91 C9 C6 109.470 3.000
PFG H92 C9 C6 109.470 3.000
PFG C9 C6 C5 120.000 3.000
PFG C9 C6 C7 120.000 3.000
PFG C5 C6 C7 120.000 3.000
PFG C6 C5 H5 120.000 3.000
PFG C6 C5 C4A 120.000 3.000
PFG H5 C5 C4A 120.000 3.000
PFG C6 C7 H7 120.000 3.000
PFG C6 C7 C8 120.000 3.000
PFG H7 C7 C8 120.000 3.000
PFG C7 C8 H8 120.000 3.000
PFG C7 C8 C8A 120.000 3.000
PFG H8 C8 C8A 120.000 3.000
PFG C8 C8A N1 120.000 3.000
PFG C8 C8A C4A 120.000 3.000
PFG N1 C8A C4A 120.000 3.000
PFG C8A N1 HN1 120.000 3.000
PFG C8A N1 C2 120.000 3.000
PFG HN1 N1 C2 120.000 3.000
PFG C8A C4A C4 120.000 3.000
PFG C8A C4A C5 120.000 3.000
PFG C4 C4A C5 120.000 3.000
PFG C4A C4 O4 120.000 3.000
PFG C4A C4 N3 120.000 3.000
PFG O4 C4 N3 120.000 3.000
PFG C4 N3 C2 120.000 3.000
PFG N3 C2 NA2 120.000 3.000
PFG N3 C2 N1 120.000 3.000
PFG NA2 C2 N1 120.000 3.000
PFG C2 NA2 HN22 120.000 3.000
PFG C2 NA2 HN21 120.000 3.000
PFG HN22 NA2 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
PFG var_1 O24 CT4 CA4 NP4 4.578 20.000 3
PFG var_2 CT4 CA4 CB4 CG4 64.503 20.000 3
PFG var_3 CA4 CB4 CG4 CD4 175.962 20.000 3
PFG var_4 CB4 CG4 CD4 OE4 4.548 20.000 3
PFG var_5 CT4 CA4 NP4 CD3 145.974 20.000 3
PFG CONST_1 CA4 NP4 CD3 CG3 180.000 0.000 0
PFG var_6 NP4 CD3 CG3 CB3 179.967 20.000 3
PFG var_7 CD3 CG3 CB3 CA3 -58.529 20.000 3
PFG var_8 CG3 CB3 CA3 NP3 -62.234 20.000 3
PFG var_9 CB3 CA3 CT3 O13 86.359 20.000 3
PFG var_10 CB3 CA3 NP3 CD2 152.913 20.000 3
PFG CONST_2 CA3 NP3 CD2 CG2 180.000 0.000 0
PFG var_11 NP3 CD2 CG2 CB2 179.985 20.000 3
PFG var_12 CD2 CG2 CB2 CA2 -178.437 20.000 3
PFG var_13 CG2 CB2 CA2 NP2 57.664 20.000 3
PFG var_14 CB2 CA2 CT2 O12 86.260 20.000 3
PFG var_15 CB2 CA2 NP2 CD1 92.924 20.000 3
PFG CONST_3 CA2 NP2 CD1 CG1 180.000 0.000 0
PFG var_16 NP2 CD1 CG1 CB1 -179.963 20.000 3
PFG var_17 CD1 CG1 CB1 CA1 -178.437 20.000 3
PFG var_18 CG1 CB1 CA1 NP1 -62.312 20.000 3
PFG var_19 CB1 CA1 CT1 O11 86.291 20.000 3
PFG var_20 CB1 CA1 NP1 C 152.929 20.000 3
PFG CONST_4 CA1 NP1 C C11 180.000 0.000 0
PFG var_21 NP1 C C11 C16 -27.001 20.000 1
PFG CONST_5 C C11 C12 C13 180.000 0.000 0
PFG CONST_6 C C11 C16 C15 180.000 0.000 0
PFG CONST_7 C11 C16 C15 C14 0.000 0.000 0
PFG CONST_8 C16 C15 C14 N10 180.000 0.000 0
PFG CONST_9 C15 C14 C13 C12 0.000 0.000 0
PFG CONST_10 C14 C13 C12 C11 0.000 0.000 0
PFG var_22 C15 C14 N10 C9 -0.549 20.000 1
PFG var_23 C14 N10 CP1 CP2 -81.500 20.000 1
PFG var_24 N10 CP1 CP2 CP3 -168.505 20.000 1
PFG var_25 CP1 CP2 CP3 HP3 136.170 20.000 1
PFG var_26 C14 N10 C9 C6 81.968 20.000 1
PFG var_27 N10 C9 C6 C7 -89.949 20.000 2
PFG CONST_11 C9 C6 C5 C4A 180.000 0.000 0
PFG CONST_12 C9 C6 C7 C8 180.000 0.000 0
PFG CONST_13 C6 C7 C8 C8A 0.000 0.000 0
PFG CONST_14 C7 C8 C8A C4A 0.000 0.000 0
PFG CONST_15 C8 C8A N1 C2 180.000 0.000 0
PFG CONST_16 C8A N1 C2 N3 0.000 0.000 0
PFG CONST_17 C8 C8A C4A C4 180.000 0.000 0
PFG CONST_18 C8A C4A C5 C6 0.000 0.000 0
PFG CONST_19 C8A C4A C4 N3 0.000 0.000 0
PFG CONST_20 C4A C4 N3 C2 0.000 0.000 0
PFG CONST_21 C4 N3 C2 NA2 180.000 0.000 0
PFG CONST_22 N3 C2 NA2 HN21 145.690 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
PFG chir_01 CA1 NP1 CB1 CT1 negativ
PFG chir_02 CA2 NP2 CB2 CT2 negativ
PFG chir_03 CA3 NP3 CB3 CT3 negativ
PFG chir_04 CA4 NP4 CB4 CT4 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
PFG plan-1 N1 0.020
PFG plan-1 C2 0.020
PFG plan-1 C8A 0.020
PFG plan-1 HN1 0.020
PFG plan-1 N3 0.020
PFG plan-1 C4 0.020
PFG plan-1 NA2 0.020
PFG plan-1 O4 0.020
PFG plan-1 C4A 0.020
PFG plan-1 C5 0.020
PFG plan-1 C6 0.020
PFG plan-1 C7 0.020
PFG plan-1 C8 0.020
PFG plan-1 H5 0.020
PFG plan-1 C9 0.020
PFG plan-1 H7 0.020
PFG plan-1 H8 0.020
PFG plan-1 HN22 0.020
PFG plan-1 HN21 0.020
PFG plan-2 NA2 0.020
PFG plan-2 C2 0.020
PFG plan-2 HN21 0.020
PFG plan-2 HN22 0.020
PFG plan-3 N10 0.020
PFG plan-3 C9 0.020
PFG plan-3 CP1 0.020
PFG plan-3 C14 0.020
PFG plan-4 C11 0.020
PFG plan-4 C12 0.020
PFG plan-4 C16 0.020
PFG plan-4 C 0.020
PFG plan-4 C13 0.020
PFG plan-4 C14 0.020
PFG plan-4 C15 0.020
PFG plan-4 H12 0.020
PFG plan-4 H13 0.020
PFG plan-4 N10 0.020
PFG plan-4 H15 0.020
PFG plan-4 H16 0.020
PFG plan-5 C 0.020
PFG plan-5 C11 0.020
PFG plan-5 O 0.020
PFG plan-5 NP1 0.020
PFG plan-5 HNP1 0.020
PFG plan-6 NP1 0.020
PFG plan-6 C 0.020
PFG plan-6 CA1 0.020
PFG plan-6 HNP1 0.020
PFG plan-7 CD1 0.020
PFG plan-7 CG1 0.020
PFG plan-7 OE1 0.020
PFG plan-7 NP2 0.020
PFG plan-7 HNP2 0.020
PFG plan-8 CT1 0.020
PFG plan-8 CA1 0.020
PFG plan-8 O11 0.020
PFG plan-8 O21 0.020
PFG plan-9 NP2 0.020
PFG plan-9 CD1 0.020
PFG plan-9 CA2 0.020
PFG plan-9 HNP2 0.020
PFG plan-10 CD2 0.020
PFG plan-10 CG2 0.020
PFG plan-10 OE2 0.020
PFG plan-10 NP3 0.020
PFG plan-10 HNP3 0.020
PFG plan-11 CT2 0.020
PFG plan-11 CA2 0.020
PFG plan-11 O12 0.020
PFG plan-11 O22 0.020
PFG plan-12 NP3 0.020
PFG plan-12 CD2 0.020
PFG plan-12 CA3 0.020
PFG plan-12 HNP3 0.020
PFG plan-13 CD3 0.020
PFG plan-13 CG3 0.020
PFG plan-13 OE3 0.020
PFG plan-13 NP4 0.020
PFG plan-13 HNP4 0.020
PFG plan-14 CT3 0.020
PFG plan-14 CA3 0.020
PFG plan-14 O13 0.020
PFG plan-14 O23 0.020
PFG plan-15 NP4 0.020
PFG plan-15 CD3 0.020
PFG plan-15 CA4 0.020
PFG plan-15 HNP4 0.020
PFG plan-16 CD4 0.020
PFG plan-16 CG4 0.020
PFG plan-16 OE4 0.020
PFG plan-16 OE 0.020
PFG plan-17 CT4 0.020
PFG plan-17 CA4 0.020
PFG plan-17 O14 0.020
PFG plan-17 O24 0.020
# ------------------------------------------------------
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