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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
PHP PHP '(2-PHENYL-1-CARBOBENZYL-OXYVALYL-AMI' non-polymer 106 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHP
#
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
PHP O6 O O 0.000 0.000 0.000 0.000
PHP C6 C C 0.000 -0.412 0.034 1.154
PHP OA6 O O2 0.000 0.095 0.838 2.136
PHP CB6 C CH2 0.000 1.183 1.685 1.749
PHP HB61 H H 0.000 0.862 2.353 0.948
PHP HB62 H H 0.000 2.017 1.073 1.399
PHP CG6 C CR6 0.000 1.618 2.495 2.935
PHP CDQ C CR16 0.000 2.601 2.000 3.784
PHP HD62 H H 0.000 3.050 1.034 3.591
PHP CEQ C CR16 0.000 3.006 2.753 4.886
PHP HE62 H H 0.000 3.771 2.372 5.551
PHP CZ6 C CR16 0.000 2.424 3.998 5.132
PHP HZ6 H H 0.000 2.737 4.582 5.988
PHP CEG C CR16 0.000 1.439 4.488 4.275
PHP HE61 H H 0.000 0.988 5.454 4.465
PHP CDG C CR16 0.000 1.034 3.734 3.173
PHP HD61 H H 0.000 0.268 4.112 2.507
PHP N5 N NH1 0.000 -1.448 -0.722 1.662
PHP HN5 H H 0.000 -1.694 -0.601 2.635
PHP CA5 C CH1 0.000 -2.201 -1.676 0.883
PHP HA5 H H 0.000 -2.213 -1.330 -0.160
PHP CB5 C CH1 0.000 -1.543 -3.069 0.915
PHP HB5 H H 0.000 -0.527 -2.954 0.510
PHP CGG C CH3 0.000 -2.273 -4.064 0.013
PHP HG56 H H 0.000 -2.384 -3.649 -0.956
PHP HG55 H H 0.000 -1.714 -4.962 -0.050
PHP HG54 H H 0.000 -3.230 -4.273 0.418
PHP CGF C CH3 0.000 -1.400 -3.647 2.325
PHP HG53 H H 0.000 -2.361 -3.808 2.742
PHP HG52 H H 0.000 -0.877 -4.568 2.280
PHP HG51 H H 0.000 -0.862 -2.967 2.934
PHP C5 C C 0.000 -3.632 -1.631 1.413
PHP O5 O O 0.000 -3.892 -1.480 2.606
PHP N4 N NH1 0.000 -4.582 -1.775 0.411
PHP HN4 H H 0.000 -4.266 -1.893 -0.541
PHP CA4 C CH1 0.000 -6.013 -1.765 0.676
PHP HA4 H H 0.000 -6.158 -2.209 1.671
PHP CB4 C CH2 0.000 -6.580 -0.336 0.735
PHP HB41 H H 0.000 -6.035 0.182 1.526
PHP HB42 H H 0.000 -7.630 -0.431 1.020
PHP CG4 C CR6 0.000 -6.475 0.451 -0.549
PHP CDO C CR16 0.000 -7.509 0.389 -1.469
PHP HD42 H H 0.000 -8.384 -0.217 -1.269
PHP CEO C CR16 0.000 -7.412 1.116 -2.656
PHP HE42 H H 0.000 -8.214 1.075 -3.383
PHP CZ4 C CR16 0.000 -6.282 1.895 -2.907
PHP HZ4 H H 0.000 -6.207 2.459 -3.828
PHP CEE C CR16 0.000 -5.249 1.947 -1.971
PHP HE41 H H 0.000 -4.372 2.551 -2.165
PHP CDE C CR16 0.000 -5.347 1.220 -0.784
PHP HD41 H H 0.000 -4.548 1.257 -0.053
PHP P3 P P 0.000 -6.805 -2.858 -0.505
PHP O3 O O 0.000 -6.584 -2.460 -1.937
PHP "O3'" O OH1 0.000 -6.214 -4.323 -0.145
PHP "HO3'" H H 0.000 -6.528 -5.105 -0.621
PHP CA3 C CH1 0.000 -8.542 -2.993 -0.064
PHP HA3 H H 0.000 -9.011 -2.002 -0.134
PHP CB3 C CH2 0.000 -8.768 -3.559 1.342
PHP HB31 H H 0.000 -8.016 -3.118 1.998
PHP HB32 H H 0.000 -8.615 -4.639 1.289
PHP CG3 C CR6 0.000 -10.146 -3.270 1.887
PHP CDN C CR16 0.000 -11.172 -4.171 1.652
PHP HD32 H H 0.000 -10.988 -5.074 1.083
PHP CEN C CR16 0.000 -12.445 -3.904 2.157
PHP HE32 H H 0.000 -13.255 -4.602 1.980
PHP CZ3 C CR16 0.000 -12.676 -2.740 2.889
PHP HZ3 H H 0.000 -13.664 -2.532 3.280
PHP CED C CR16 0.000 -11.632 -1.842 3.118
PHP HE31 H H 0.000 -11.811 -0.938 3.687
PHP CDD C CR16 0.000 -10.360 -2.109 2.614
PHP HD31 H H 0.000 -9.546 -1.417 2.789
PHP N3 N NH1 0.000 -9.122 -3.869 -1.074
PHP HN3 H H 0.000 -8.540 -4.594 -1.469
PHP C2 C C 0.000 -10.431 -3.759 -1.520
PHP O2 O O 0.000 -11.243 -2.925 -1.124
PHP CA2 C CH1 0.000 -10.781 -4.835 -2.542
PHP HA2 H H 0.000 -10.575 -5.813 -2.086
PHP CB2 C CH1 0.000 -9.921 -4.718 -3.817
PHP HB2 H H 0.000 -8.869 -4.832 -3.519
PHP CGM C CH3 0.000 -10.074 -3.335 -4.457
PHP HG26 H H 0.000 -9.429 -3.259 -5.295
PHP HG25 H H 0.000 -11.076 -3.198 -4.771
PHP HG24 H H 0.000 -9.821 -2.587 -3.750
PHP CGL C CH3 0.000 -10.228 -5.805 -4.853
PHP HG23 H H 0.000 -9.552 -5.724 -5.664
PHP HG22 H H 0.000 -10.127 -6.761 -4.405
PHP HG21 H H 0.000 -11.220 -5.687 -5.208
PHP N2 N NH1 0.000 -12.196 -4.758 -2.801
PHP HN2 H H 0.000 -12.505 -4.213 -3.593
PHP C1 C C 0.000 -13.156 -5.387 -2.031
PHP O1 O O 0.000 -12.936 -6.079 -1.043
PHP OA1 O O2 0.000 -14.399 -5.122 -2.533
PHP CB1 C CH2 0.000 -15.496 -5.714 -1.826
PHP HB11 H H 0.000 -15.505 -5.356 -0.795
PHP HB12 H H 0.000 -15.392 -6.802 -1.832
PHP CG1 C CR6 0.000 -16.778 -5.329 -2.503
PHP CDL C CR16 0.000 -17.291 -6.131 -3.516
PHP HD12 H H 0.000 -16.767 -7.031 -3.815
PHP CEL C CR16 0.000 -18.484 -5.773 -4.144
PHP HE12 H H 0.000 -18.888 -6.394 -4.933
PHP CZ1 C CR16 0.000 -19.156 -4.614 -3.755
PHP HZ1 H H 0.000 -20.082 -4.335 -4.243
PHP CEB C CR16 0.000 -18.635 -3.814 -2.738
PHP HE11 H H 0.000 -19.157 -2.914 -2.436
PHP CDB C CR16 0.000 -17.443 -4.172 -2.110
PHP HD11 H H 0.000 -17.036 -3.553 -1.320
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
PHP O6 n/a C6 START
PHP C6 O6 N5 .
PHP OA6 C6 CB6 .
PHP CB6 OA6 CG6 .
PHP HB61 CB6 . .
PHP HB62 CB6 . .
PHP CG6 CB6 CDQ .
PHP CDQ CG6 CEQ .
PHP HD62 CDQ . .
PHP CEQ CDQ CZ6 .
PHP HE62 CEQ . .
PHP CZ6 CEQ CEG .
PHP HZ6 CZ6 . .
PHP CEG CZ6 CDG .
PHP HE61 CEG . .
PHP CDG CEG HD61 .
PHP HD61 CDG . .
PHP N5 C6 CA5 .
PHP HN5 N5 . .
PHP CA5 N5 C5 .
PHP HA5 CA5 . .
PHP CB5 CA5 CGF .
PHP HB5 CB5 . .
PHP CGG CB5 HG54 .
PHP HG56 CGG . .
PHP HG55 CGG . .
PHP HG54 CGG . .
PHP CGF CB5 HG51 .
PHP HG53 CGF . .
PHP HG52 CGF . .
PHP HG51 CGF . .
PHP C5 CA5 N4 .
PHP O5 C5 . .
PHP N4 C5 CA4 .
PHP HN4 N4 . .
PHP CA4 N4 P3 .
PHP HA4 CA4 . .
PHP CB4 CA4 CG4 .
PHP HB41 CB4 . .
PHP HB42 CB4 . .
PHP CG4 CB4 CDO .
PHP CDO CG4 CEO .
PHP HD42 CDO . .
PHP CEO CDO CZ4 .
PHP HE42 CEO . .
PHP CZ4 CEO CEE .
PHP HZ4 CZ4 . .
PHP CEE CZ4 CDE .
PHP HE41 CEE . .
PHP CDE CEE HD41 .
PHP HD41 CDE . .
PHP P3 CA4 CA3 .
PHP O3 P3 . .
PHP "O3'" P3 "HO3'" .
PHP "HO3'" "O3'" . .
PHP CA3 P3 N3 .
PHP HA3 CA3 . .
PHP CB3 CA3 CG3 .
PHP HB31 CB3 . .
PHP HB32 CB3 . .
PHP CG3 CB3 CDN .
PHP CDN CG3 CEN .
PHP HD32 CDN . .
PHP CEN CDN CZ3 .
PHP HE32 CEN . .
PHP CZ3 CEN CED .
PHP HZ3 CZ3 . .
PHP CED CZ3 CDD .
PHP HE31 CED . .
PHP CDD CED HD31 .
PHP HD31 CDD . .
PHP N3 CA3 C2 .
PHP HN3 N3 . .
PHP C2 N3 CA2 .
PHP O2 C2 . .
PHP CA2 C2 N2 .
PHP HA2 CA2 . .
PHP CB2 CA2 CGL .
PHP HB2 CB2 . .
PHP CGM CB2 HG24 .
PHP HG26 CGM . .
PHP HG25 CGM . .
PHP HG24 CGM . .
PHP CGL CB2 HG21 .
PHP HG23 CGL . .
PHP HG22 CGL . .
PHP HG21 CGL . .
PHP N2 CA2 C1 .
PHP HN2 N2 . .
PHP C1 N2 OA1 .
PHP O1 C1 . .
PHP OA1 C1 CB1 .
PHP CB1 OA1 CG1 .
PHP HB11 CB1 . .
PHP HB12 CB1 . .
PHP CG1 CB1 CDL .
PHP CDL CG1 CEL .
PHP HD12 CDL . .
PHP CEL CDL CZ1 .
PHP HE12 CEL . .
PHP CZ1 CEL CEB .
PHP HZ1 CZ1 . .
PHP CEB CZ1 CDB .
PHP HE11 CEB . .
PHP CDB CEB HD11 .
PHP HD11 CDB . END
PHP CG1 CDB . ADD
PHP CG3 CDD . ADD
PHP CG4 CDE . ADD
PHP CG6 CDG . 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
PHP O1 C1 double 1.220 0.020
PHP OA1 C1 single 1.454 0.020
PHP C1 N2 single 1.330 0.020
PHP CB1 OA1 single 1.426 0.020
PHP CG1 CB1 single 1.511 0.020
PHP HB11 CB1 single 1.092 0.020
PHP HB12 CB1 single 1.092 0.020
PHP CG1 CDB double 1.390 0.020
PHP CDL CG1 single 1.390 0.020
PHP CDB CEB single 1.390 0.020
PHP HD11 CDB single 1.083 0.020
PHP CEL CDL double 1.390 0.020
PHP HD12 CDL single 1.083 0.020
PHP CEB CZ1 double 1.390 0.020
PHP HE11 CEB single 1.083 0.020
PHP CZ1 CEL single 1.390 0.020
PHP HE12 CEL single 1.083 0.020
PHP HZ1 CZ1 single 1.083 0.020
PHP N2 CA2 single 1.450 0.020
PHP HN2 N2 single 1.010 0.020
PHP CB2 CA2 single 1.524 0.020
PHP CA2 C2 single 1.500 0.020
PHP HA2 CA2 single 1.099 0.020
PHP CGL CB2 single 1.524 0.020
PHP CGM CB2 single 1.524 0.020
PHP HB2 CB2 single 1.099 0.020
PHP HG21 CGL single 1.059 0.020
PHP HG22 CGL single 1.059 0.020
PHP HG23 CGL single 1.059 0.020
PHP HG24 CGM single 1.059 0.020
PHP HG25 CGM single 1.059 0.020
PHP HG26 CGM single 1.059 0.020
PHP O2 C2 double 1.220 0.020
PHP C2 N3 single 1.330 0.020
PHP N3 CA3 single 1.450 0.020
PHP HN3 N3 single 1.010 0.020
PHP CB3 CA3 single 1.524 0.020
PHP CA3 P3 single 1.815 0.020
PHP HA3 CA3 single 1.099 0.020
PHP CG3 CB3 single 1.511 0.020
PHP HB31 CB3 single 1.092 0.020
PHP HB32 CB3 single 1.092 0.020
PHP CG3 CDD double 1.390 0.020
PHP CDN CG3 single 1.390 0.020
PHP CDD CED single 1.390 0.020
PHP HD31 CDD single 1.083 0.020
PHP CEN CDN double 1.390 0.020
PHP HD32 CDN single 1.083 0.020
PHP CED CZ3 double 1.390 0.020
PHP HE31 CED single 1.083 0.020
PHP CZ3 CEN single 1.390 0.020
PHP HE32 CEN single 1.083 0.020
PHP HZ3 CZ3 single 1.083 0.020
PHP O3 P3 double 1.480 0.020
PHP "O3'" P3 single 1.610 0.020
PHP P3 CA4 single 1.815 0.020
PHP "HO3'" "O3'" single 0.967 0.020
PHP CA4 N4 single 1.450 0.020
PHP N4 C5 single 1.330 0.020
PHP HN4 N4 single 1.010 0.020
PHP CB4 CA4 single 1.524 0.020
PHP HA4 CA4 single 1.099 0.020
PHP CG4 CB4 single 1.511 0.020
PHP HB41 CB4 single 1.092 0.020
PHP HB42 CB4 single 1.092 0.020
PHP CG4 CDE double 1.390 0.020
PHP CDO CG4 single 1.390 0.020
PHP CDE CEE single 1.390 0.020
PHP HD41 CDE single 1.083 0.020
PHP CEO CDO double 1.390 0.020
PHP HD42 CDO single 1.083 0.020
PHP CEE CZ4 double 1.390 0.020
PHP HE41 CEE single 1.083 0.020
PHP CZ4 CEO single 1.390 0.020
PHP HE42 CEO single 1.083 0.020
PHP HZ4 CZ4 single 1.083 0.020
PHP CA5 N5 single 1.450 0.020
PHP N5 C6 single 1.330 0.020
PHP HN5 N5 single 1.010 0.020
PHP CB5 CA5 single 1.524 0.020
PHP C5 CA5 single 1.500 0.020
PHP HA5 CA5 single 1.099 0.020
PHP CGF CB5 single 1.524 0.020
PHP CGG CB5 single 1.524 0.020
PHP HB5 CB5 single 1.099 0.020
PHP HG51 CGF single 1.059 0.020
PHP HG52 CGF single 1.059 0.020
PHP HG53 CGF single 1.059 0.020
PHP HG54 CGG single 1.059 0.020
PHP HG55 CGG single 1.059 0.020
PHP HG56 CGG single 1.059 0.020
PHP O5 C5 double 1.220 0.020
PHP CG6 CB6 single 1.511 0.020
PHP CB6 OA6 single 1.426 0.020
PHP HB61 CB6 single 1.092 0.020
PHP HB62 CB6 single 1.092 0.020
PHP CG6 CDG single 1.390 0.020
PHP CDQ CG6 double 1.390 0.020
PHP CDG CEG double 1.390 0.020
PHP HD61 CDG single 1.083 0.020
PHP CEG CZ6 single 1.390 0.020
PHP HE61 CEG single 1.083 0.020
PHP CEQ CDQ single 1.390 0.020
PHP CZ6 CEQ double 1.390 0.020
PHP HE62 CEQ single 1.083 0.020
PHP HD62 CDQ single 1.083 0.020
PHP HZ6 CZ6 single 1.083 0.020
PHP OA6 C6 single 1.454 0.020
PHP C6 O6 double 1.220 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
PHP O6 C6 OA6 119.000 3.000
PHP O6 C6 N5 123.000 3.000
PHP OA6 C6 N5 118.000 3.000
PHP C6 OA6 CB6 120.000 3.000
PHP OA6 CB6 HB61 109.470 3.000
PHP OA6 CB6 HB62 109.470 3.000
PHP OA6 CB6 CG6 109.470 3.000
PHP HB61 CB6 HB62 107.900 3.000
PHP HB61 CB6 CG6 109.470 3.000
PHP HB62 CB6 CG6 109.470 3.000
PHP CB6 CG6 CDQ 120.000 3.000
PHP CB6 CG6 CDG 120.000 3.000
PHP CDQ CG6 CDG 120.000 3.000
PHP CG6 CDQ HD62 120.000 3.000
PHP CG6 CDQ CEQ 120.000 3.000
PHP HD62 CDQ CEQ 120.000 3.000
PHP CDQ CEQ HE62 120.000 3.000
PHP CDQ CEQ CZ6 120.000 3.000
PHP HE62 CEQ CZ6 120.000 3.000
PHP CEQ CZ6 HZ6 120.000 3.000
PHP CEQ CZ6 CEG 120.000 3.000
PHP HZ6 CZ6 CEG 120.000 3.000
PHP CZ6 CEG HE61 120.000 3.000
PHP CZ6 CEG CDG 120.000 3.000
PHP HE61 CEG CDG 120.000 3.000
PHP CEG CDG HD61 120.000 3.000
PHP CEG CDG CG6 120.000 3.000
PHP HD61 CDG CG6 120.000 3.000
PHP C6 N5 HN5 120.000 3.000
PHP C6 N5 CA5 121.500 3.000
PHP HN5 N5 CA5 118.500 3.000
PHP N5 CA5 HA5 108.550 3.000
PHP N5 CA5 CB5 110.000 3.000
PHP N5 CA5 C5 111.600 3.000
PHP HA5 CA5 CB5 108.340 3.000
PHP HA5 CA5 C5 108.810 3.000
PHP CB5 CA5 C5 109.470 3.000
PHP CA5 CB5 HB5 108.340 3.000
PHP CA5 CB5 CGG 111.000 3.000
PHP CA5 CB5 CGF 111.000 3.000
PHP HB5 CB5 CGG 108.340 3.000
PHP HB5 CB5 CGF 108.340 3.000
PHP CGG CB5 CGF 111.000 3.000
PHP CB5 CGG HG56 109.470 3.000
PHP CB5 CGG HG55 109.470 3.000
PHP CB5 CGG HG54 109.470 3.000
PHP HG56 CGG HG55 109.470 3.000
PHP HG56 CGG HG54 109.470 3.000
PHP HG55 CGG HG54 109.470 3.000
PHP CB5 CGF HG53 109.470 3.000
PHP CB5 CGF HG52 109.470 3.000
PHP CB5 CGF HG51 109.470 3.000
PHP HG53 CGF HG52 109.470 3.000
PHP HG53 CGF HG51 109.470 3.000
PHP HG52 CGF HG51 109.470 3.000
PHP CA5 C5 O5 120.500 3.000
PHP CA5 C5 N4 116.500 3.000
PHP O5 C5 N4 123.000 3.000
PHP C5 N4 HN4 120.000 3.000
PHP C5 N4 CA4 121.500 3.000
PHP HN4 N4 CA4 118.500 3.000
PHP N4 CA4 HA4 108.550 3.000
PHP N4 CA4 CB4 110.000 3.000
PHP N4 CA4 P3 109.500 3.000
PHP HA4 CA4 CB4 108.340 3.000
PHP HA4 CA4 P3 109.500 3.000
PHP CB4 CA4 P3 109.500 3.000
PHP CA4 CB4 HB41 109.470 3.000
PHP CA4 CB4 HB42 109.470 3.000
PHP CA4 CB4 CG4 109.470 3.000
PHP HB41 CB4 HB42 107.900 3.000
PHP HB41 CB4 CG4 109.470 3.000
PHP HB42 CB4 CG4 109.470 3.000
PHP CB4 CG4 CDO 120.000 3.000
PHP CB4 CG4 CDE 120.000 3.000
PHP CDO CG4 CDE 120.000 3.000
PHP CG4 CDO HD42 120.000 3.000
PHP CG4 CDO CEO 120.000 3.000
PHP HD42 CDO CEO 120.000 3.000
PHP CDO CEO HE42 120.000 3.000
PHP CDO CEO CZ4 120.000 3.000
PHP HE42 CEO CZ4 120.000 3.000
PHP CEO CZ4 HZ4 120.000 3.000
PHP CEO CZ4 CEE 120.000 3.000
PHP HZ4 CZ4 CEE 120.000 3.000
PHP CZ4 CEE HE41 120.000 3.000
PHP CZ4 CEE CDE 120.000 3.000
PHP HE41 CEE CDE 120.000 3.000
PHP CEE CDE HD41 120.000 3.000
PHP CEE CDE CG4 120.000 3.000
PHP HD41 CDE CG4 120.000 3.000
PHP CA4 P3 O3 109.500 3.000
PHP CA4 P3 "O3'" 109.500 3.000
PHP CA4 P3 CA3 109.500 3.000
PHP O3 P3 "O3'" 109.500 3.000
PHP O3 P3 CA3 109.500 3.000
PHP "O3'" P3 CA3 109.500 3.000
PHP P3 "O3'" "HO3'" 120.000 3.000
PHP P3 CA3 HA3 109.500 3.000
PHP P3 CA3 CB3 109.500 3.000
PHP P3 CA3 N3 109.500 3.000
PHP HA3 CA3 CB3 108.340 3.000
PHP HA3 CA3 N3 108.550 3.000
PHP CB3 CA3 N3 110.000 3.000
PHP CA3 CB3 HB31 109.470 3.000
PHP CA3 CB3 HB32 109.470 3.000
PHP CA3 CB3 CG3 109.470 3.000
PHP HB31 CB3 HB32 107.900 3.000
PHP HB31 CB3 CG3 109.470 3.000
PHP HB32 CB3 CG3 109.470 3.000
PHP CB3 CG3 CDN 120.000 3.000
PHP CB3 CG3 CDD 120.000 3.000
PHP CDN CG3 CDD 120.000 3.000
PHP CG3 CDN HD32 120.000 3.000
PHP CG3 CDN CEN 120.000 3.000
PHP HD32 CDN CEN 120.000 3.000
PHP CDN CEN HE32 120.000 3.000
PHP CDN CEN CZ3 120.000 3.000
PHP HE32 CEN CZ3 120.000 3.000
PHP CEN CZ3 HZ3 120.000 3.000
PHP CEN CZ3 CED 120.000 3.000
PHP HZ3 CZ3 CED 120.000 3.000
PHP CZ3 CED HE31 120.000 3.000
PHP CZ3 CED CDD 120.000 3.000
PHP HE31 CED CDD 120.000 3.000
PHP CED CDD HD31 120.000 3.000
PHP CED CDD CG3 120.000 3.000
PHP HD31 CDD CG3 120.000 3.000
PHP CA3 N3 HN3 118.500 3.000
PHP CA3 N3 C2 121.500 3.000
PHP HN3 N3 C2 120.000 3.000
PHP N3 C2 O2 123.000 3.000
PHP N3 C2 CA2 116.500 3.000
PHP O2 C2 CA2 120.500 3.000
PHP C2 CA2 HA2 108.810 3.000
PHP C2 CA2 CB2 109.470 3.000
PHP C2 CA2 N2 111.600 3.000
PHP HA2 CA2 CB2 108.340 3.000
PHP HA2 CA2 N2 108.550 3.000
PHP CB2 CA2 N2 110.000 3.000
PHP CA2 CB2 HB2 108.340 3.000
PHP CA2 CB2 CGM 111.000 3.000
PHP CA2 CB2 CGL 111.000 3.000
PHP HB2 CB2 CGM 108.340 3.000
PHP HB2 CB2 CGL 108.340 3.000
PHP CGM CB2 CGL 111.000 3.000
PHP CB2 CGM HG26 109.470 3.000
PHP CB2 CGM HG25 109.470 3.000
PHP CB2 CGM HG24 109.470 3.000
PHP HG26 CGM HG25 109.470 3.000
PHP HG26 CGM HG24 109.470 3.000
PHP HG25 CGM HG24 109.470 3.000
PHP CB2 CGL HG23 109.470 3.000
PHP CB2 CGL HG22 109.470 3.000
PHP CB2 CGL HG21 109.470 3.000
PHP HG23 CGL HG22 109.470 3.000
PHP HG23 CGL HG21 109.470 3.000
PHP HG22 CGL HG21 109.470 3.000
PHP CA2 N2 HN2 118.500 3.000
PHP CA2 N2 C1 121.500 3.000
PHP HN2 N2 C1 120.000 3.000
PHP N2 C1 O1 123.000 3.000
PHP N2 C1 OA1 118.000 3.000
PHP O1 C1 OA1 119.000 3.000
PHP C1 OA1 CB1 120.000 3.000
PHP OA1 CB1 HB11 109.470 3.000
PHP OA1 CB1 HB12 109.470 3.000
PHP OA1 CB1 CG1 109.470 3.000
PHP HB11 CB1 HB12 107.900 3.000
PHP HB11 CB1 CG1 109.470 3.000
PHP HB12 CB1 CG1 109.470 3.000
PHP CB1 CG1 CDL 120.000 3.000
PHP CB1 CG1 CDB 120.000 3.000
PHP CDL CG1 CDB 120.000 3.000
PHP CG1 CDL HD12 120.000 3.000
PHP CG1 CDL CEL 120.000 3.000
PHP HD12 CDL CEL 120.000 3.000
PHP CDL CEL HE12 120.000 3.000
PHP CDL CEL CZ1 120.000 3.000
PHP HE12 CEL CZ1 120.000 3.000
PHP CEL CZ1 HZ1 120.000 3.000
PHP CEL CZ1 CEB 120.000 3.000
PHP HZ1 CZ1 CEB 120.000 3.000
PHP CZ1 CEB HE11 120.000 3.000
PHP CZ1 CEB CDB 120.000 3.000
PHP HE11 CEB CDB 120.000 3.000
PHP CEB CDB HD11 120.000 3.000
PHP CEB CDB CG1 120.000 3.000
PHP HD11 CDB CG1 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
PHP var_1 O6 C6 OA6 CB6 0.003 20.000 1
PHP var_2 C6 OA6 CB6 CG6 179.989 20.000 1
PHP var_3 OA6 CB6 CG6 CDQ 89.989 20.000 2
PHP CONST_1 CB6 CG6 CDG CEG 180.000 0.000 0
PHP CONST_2 CB6 CG6 CDQ CEQ 180.000 0.000 0
PHP CONST_3 CG6 CDQ CEQ CZ6 0.000 0.000 0
PHP CONST_4 CDQ CEQ CZ6 CEG 0.000 0.000 0
PHP CONST_5 CEQ CZ6 CEG CDG 0.000 0.000 0
PHP CONST_6 CZ6 CEG CDG CG6 0.000 0.000 0
PHP CONST_7 O6 C6 N5 CA5 0.000 0.000 0
PHP var_4 C6 N5 CA5 C5 -145.685 20.000 3
PHP var_5 N5 CA5 CB5 CGF 58.813 20.000 3
PHP var_6 CA5 CB5 CGG HG54 -68.266 20.000 3
PHP var_7 CA5 CB5 CGF HG51 -55.806 20.000 3
PHP var_8 N5 CA5 C5 N4 142.966 20.000 3
PHP CONST_8 CA5 C5 N4 CA4 180.000 0.000 0
PHP var_9 C5 N4 CA4 P3 -147.341 20.000 3
PHP var_10 N4 CA4 CB4 CG4 63.057 20.000 3
PHP var_11 CA4 CB4 CG4 CDO 90.008 20.000 2
PHP CONST_9 CB4 CG4 CDE CEE 180.000 0.000 0
PHP CONST_10 CB4 CG4 CDO CEO 180.000 0.000 0
PHP CONST_11 CG4 CDO CEO CZ4 0.000 0.000 0
PHP CONST_12 CDO CEO CZ4 CEE 0.000 0.000 0
PHP CONST_13 CEO CZ4 CEE CDE 0.000 0.000 0
PHP CONST_14 CZ4 CEE CDE CG4 0.000 0.000 0
PHP var_12 N4 CA4 P3 CA3 173.652 20.000 1
PHP var_13 CA4 P3 "O3'" "HO3'" 176.845 20.000 1
PHP var_14 CA4 P3 CA3 N3 178.961 20.000 1
PHP var_15 P3 CA3 CB3 CG3 161.486 20.000 3
PHP var_16 CA3 CB3 CG3 CDN 90.017 20.000 2
PHP CONST_15 CB3 CG3 CDD CED 180.000 0.000 0
PHP CONST_16 CB3 CG3 CDN CEN 180.000 0.000 0
PHP CONST_17 CG3 CDN CEN CZ3 0.000 0.000 0
PHP CONST_18 CDN CEN CZ3 CED 0.000 0.000 0
PHP CONST_19 CEN CZ3 CED CDD 0.000 0.000 0
PHP CONST_20 CZ3 CED CDD CG3 0.000 0.000 0
PHP var_17 P3 CA3 N3 C2 -148.063 20.000 3
PHP CONST_21 CA3 N3 C2 CA2 180.000 0.000 0
PHP var_18 N3 C2 CA2 N2 172.011 20.000 3
PHP var_19 C2 CA2 CB2 CGL 178.736 20.000 3
PHP var_20 CA2 CB2 CGM HG24 56.556 20.000 3
PHP var_21 CA2 CB2 CGL HG21 64.851 20.000 3
PHP var_22 C2 CA2 N2 C1 -85.240 20.000 3
PHP CONST_22 CA2 N2 C1 OA1 180.000 0.000 0
PHP var_23 N2 C1 OA1 CB1 -179.961 20.000 1
PHP var_24 C1 OA1 CB1 CG1 -179.963 20.000 1
PHP var_25 OA1 CB1 CG1 CDL 90.028 20.000 2
PHP CONST_23 CB1 CG1 CDB CEB 180.000 0.000 0
PHP CONST_24 CB1 CG1 CDL CEL 180.000 0.000 0
PHP CONST_25 CG1 CDL CEL CZ1 0.000 0.000 0
PHP CONST_26 CDL CEL CZ1 CEB 0.000 0.000 0
PHP CONST_27 CEL CZ1 CEB CDB 0.000 0.000 0
PHP CONST_28 CZ1 CEB CDB CG1 0.000 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
PHP chir_01 CA2 N2 CB2 C2 negativ
PHP chir_02 CB2 CA2 CGL CGM negativ
PHP chir_03 CA3 N3 CB3 P3 negativ
PHP chir_04 CA4 P3 N4 CB4 negativ
PHP chir_05 CA5 N5 CB5 C5 negativ
PHP chir_06 CB5 CA5 CGF CGG 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
PHP plan-1 C1 0.020
PHP plan-1 O1 0.020
PHP plan-1 OA1 0.020
PHP plan-1 N2 0.020
PHP plan-1 HN2 0.020
PHP plan-2 CG1 0.020
PHP plan-2 CB1 0.020
PHP plan-2 CDB 0.020
PHP plan-2 CDL 0.020
PHP plan-2 CEB 0.020
PHP plan-2 CEL 0.020
PHP plan-2 CZ1 0.020
PHP plan-2 HD11 0.020
PHP plan-2 HD12 0.020
PHP plan-2 HE11 0.020
PHP plan-2 HE12 0.020
PHP plan-2 HZ1 0.020
PHP plan-3 N2 0.020
PHP plan-3 C1 0.020
PHP plan-3 CA2 0.020
PHP plan-3 HN2 0.020
PHP plan-4 C2 0.020
PHP plan-4 CA2 0.020
PHP plan-4 O2 0.020
PHP plan-4 N3 0.020
PHP plan-4 HN3 0.020
PHP plan-5 N3 0.020
PHP plan-5 C2 0.020
PHP plan-5 CA3 0.020
PHP plan-5 HN3 0.020
PHP plan-6 CG3 0.020
PHP plan-6 CB3 0.020
PHP plan-6 CDD 0.020
PHP plan-6 CDN 0.020
PHP plan-6 CED 0.020
PHP plan-6 CEN 0.020
PHP plan-6 CZ3 0.020
PHP plan-6 HD31 0.020
PHP plan-6 HD32 0.020
PHP plan-6 HE31 0.020
PHP plan-6 HE32 0.020
PHP plan-6 HZ3 0.020
PHP plan-7 N4 0.020
PHP plan-7 CA4 0.020
PHP plan-7 C5 0.020
PHP plan-7 HN4 0.020
PHP plan-8 CG4 0.020
PHP plan-8 CB4 0.020
PHP plan-8 CDE 0.020
PHP plan-8 CDO 0.020
PHP plan-8 CEE 0.020
PHP plan-8 CEO 0.020
PHP plan-8 CZ4 0.020
PHP plan-8 HD41 0.020
PHP plan-8 HD42 0.020
PHP plan-8 HE41 0.020
PHP plan-8 HE42 0.020
PHP plan-8 HZ4 0.020
PHP plan-9 N5 0.020
PHP plan-9 CA5 0.020
PHP plan-9 C6 0.020
PHP plan-9 HN5 0.020
PHP plan-10 C5 0.020
PHP plan-10 N4 0.020
PHP plan-10 CA5 0.020
PHP plan-10 O5 0.020
PHP plan-10 HN4 0.020
PHP plan-11 CG6 0.020
PHP plan-11 CB6 0.020
PHP plan-11 CDG 0.020
PHP plan-11 CDQ 0.020
PHP plan-11 CEG 0.020
PHP plan-11 CEQ 0.020
PHP plan-11 CZ6 0.020
PHP plan-11 HD61 0.020
PHP plan-11 HE61 0.020
PHP plan-11 HE62 0.020
PHP plan-11 HD62 0.020
PHP plan-11 HZ6 0.020
PHP plan-12 C6 0.020
PHP plan-12 N5 0.020
PHP plan-12 OA6 0.020
PHP plan-12 O6 0.020
PHP plan-12 HN5 0.020
# ------------------------------------------------------
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