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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
AGF AGF 'O-(((1R)-((N-(PHENYL-METHOXY-CARBONY' non-polymer 56 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AGF
#
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
AGF O42 O OC -0.500 0.000 0.000 0.000
AGF C4 C C 0.000 -0.903 -0.725 0.472
AGF O41 O OC -0.500 -1.223 -1.785 -0.111
AGF CA4 C CH1 0.000 -1.605 -0.325 1.744
AGF HA4 H H 0.000 -2.094 0.649 1.601
AGF CB4 C CH2 0.000 -0.584 -0.220 2.879
AGF HB41 H H 0.000 0.167 0.531 2.624
AGF HB42 H H 0.000 -0.097 -1.187 3.020
AGF CG4 C CR6 0.000 -1.285 0.181 4.150
AGF CDO C CR16 0.000 -1.424 1.519 4.470
AGF HD42 H H 0.000 -1.026 2.278 3.808
AGF CEO C CR16 0.000 -2.071 1.888 5.634
AGF HE42 H H 0.000 -2.186 2.936 5.881
AGF CZ4 C CR16 0.000 -2.571 0.918 6.484
AGF HZ4 H H 0.000 -3.076 1.206 7.398
AGF CEE C CR16 0.000 -2.427 -0.419 6.166
AGF HE41 H H 0.000 -2.819 -1.179 6.831
AGF CDE C CR16 0.000 -1.784 -0.787 5.000
AGF HD41 H H 0.000 -1.671 -1.836 4.752
AGF O3P O O2 0.000 -2.588 -1.307 2.076
AGF P3 P P 0.000 -4.010 -0.553 2.099
AGF O1P O O 0.000 -4.280 0.029 0.766
AGF O2P O OH1 0.000 -3.979 0.619 3.201
AGF HOP2 H H 0.000 -3.813 0.406 4.129
AGF CA3 C CH2 0.000 -5.322 -1.746 2.518
AGF HA31 H H 0.000 -5.122 -2.176 3.501
AGF HA32 H H 0.000 -5.342 -2.542 1.771
AGF N3 N NH1 0.000 -6.617 -1.061 2.538
AGF HN3 H H 0.000 -6.956 -0.646 3.394
AGF C2 C C 0.000 -7.356 -0.984 1.415
AGF O2 O O 0.000 -6.951 -1.483 0.387
AGF CA2 C CH1 0.000 -8.688 -0.279 1.435
AGF HA2 H H 0.000 -8.543 0.770 1.729
AGF CB2 C CH3 0.000 -9.613 -0.967 2.440
AGF HB23 H H 0.000 -9.179 -0.929 3.406
AGF HB22 H H 0.000 -10.550 -0.472 2.456
AGF HB21 H H 0.000 -9.754 -1.979 2.158
AGF N2 N NH1 0.000 -9.290 -0.334 0.100
AGF HN2 H H 0.000 -9.095 -1.115 -0.510
AGF C1 C C 0.000 -10.105 0.657 -0.312
AGF O1 O O 0.000 -10.338 1.596 0.422
AGF O1A O O2 0.000 -10.657 0.606 -1.539
AGF CB1 C CH2 0.000 -11.534 1.674 -1.984
AGF HB11 H H 0.000 -10.987 2.619 -1.979
AGF HB12 H H 0.000 -12.390 1.747 -1.309
AGF CG1 C CR6 0.000 -12.018 1.379 -3.380
AGF CDL C CR16 0.000 -11.300 1.836 -4.469
AGF HD12 H H 0.000 -10.392 2.408 -4.319
AGF CEL C CR16 0.000 -11.741 1.561 -5.751
AGF HE12 H H 0.000 -11.175 1.911 -6.605
AGF CZ1 C CR16 0.000 -12.903 0.838 -5.942
AGF HZ1 H H 0.000 -13.250 0.625 -6.946
AGF CEB C CR16 0.000 -13.623 0.388 -4.852
AGF HE11 H H 0.000 -14.535 -0.177 -5.001
AGF CDB C CR16 0.000 -13.180 0.659 -3.572
AGF HD11 H H 0.000 -13.745 0.306 -2.718
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
AGF O42 n/a C4 START
AGF C4 O42 CA4 .
AGF O41 C4 . .
AGF CA4 C4 O3P .
AGF HA4 CA4 . .
AGF CB4 CA4 CG4 .
AGF HB41 CB4 . .
AGF HB42 CB4 . .
AGF CG4 CB4 CDO .
AGF CDO CG4 CEO .
AGF HD42 CDO . .
AGF CEO CDO CZ4 .
AGF HE42 CEO . .
AGF CZ4 CEO CEE .
AGF HZ4 CZ4 . .
AGF CEE CZ4 CDE .
AGF HE41 CEE . .
AGF CDE CEE HD41 .
AGF HD41 CDE . .
AGF O3P CA4 P3 .
AGF P3 O3P CA3 .
AGF O1P P3 . .
AGF O2P P3 HOP2 .
AGF HOP2 O2P . .
AGF CA3 P3 N3 .
AGF HA31 CA3 . .
AGF HA32 CA3 . .
AGF N3 CA3 C2 .
AGF HN3 N3 . .
AGF C2 N3 CA2 .
AGF O2 C2 . .
AGF CA2 C2 N2 .
AGF HA2 CA2 . .
AGF CB2 CA2 HB21 .
AGF HB23 CB2 . .
AGF HB22 CB2 . .
AGF HB21 CB2 . .
AGF N2 CA2 C1 .
AGF HN2 N2 . .
AGF C1 N2 O1A .
AGF O1 C1 . .
AGF O1A C1 CB1 .
AGF CB1 O1A CG1 .
AGF HB11 CB1 . .
AGF HB12 CB1 . .
AGF CG1 CB1 CDL .
AGF CDL CG1 CEL .
AGF HD12 CDL . .
AGF CEL CDL CZ1 .
AGF HE12 CEL . .
AGF CZ1 CEL CEB .
AGF HZ1 CZ1 . .
AGF CEB CZ1 CDB .
AGF HE11 CEB . .
AGF CDB CEB HD11 .
AGF HD11 CDB . END
AGF CG1 CDB . ADD
AGF CG4 CDE . 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
AGF O1 C1 double 1.220 0.020
AGF O1A C1 single 1.454 0.020
AGF C1 N2 single 1.330 0.020
AGF CB1 O1A single 1.426 0.020
AGF CG1 CB1 single 1.511 0.020
AGF HB11 CB1 single 1.092 0.020
AGF HB12 CB1 single 1.092 0.020
AGF CG1 CDB double 1.390 0.020
AGF CDL CG1 single 1.390 0.020
AGF CDB CEB single 1.390 0.020
AGF HD11 CDB single 1.083 0.020
AGF CEL CDL double 1.390 0.020
AGF HD12 CDL single 1.083 0.020
AGF CEB CZ1 double 1.390 0.020
AGF HE11 CEB single 1.083 0.020
AGF CZ1 CEL single 1.390 0.020
AGF HE12 CEL single 1.083 0.020
AGF HZ1 CZ1 single 1.083 0.020
AGF O2 C2 double 1.220 0.020
AGF CA2 C2 single 1.500 0.020
AGF C2 N3 single 1.330 0.020
AGF CB2 CA2 single 1.524 0.020
AGF N2 CA2 single 1.450 0.020
AGF HA2 CA2 single 1.099 0.020
AGF HB21 CB2 single 1.059 0.020
AGF HB22 CB2 single 1.059 0.020
AGF HB23 CB2 single 1.059 0.020
AGF HN2 N2 single 1.010 0.020
AGF N3 CA3 single 1.450 0.020
AGF CA3 P3 single 1.812 0.020
AGF HA31 CA3 single 1.092 0.020
AGF HA32 CA3 single 1.092 0.020
AGF HN3 N3 single 1.010 0.020
AGF O1P P3 double 1.480 0.020
AGF O2P P3 single 1.610 0.020
AGF P3 O3P single 1.610 0.020
AGF HOP2 O2P single 0.967 0.020
AGF O3P CA4 single 1.426 0.020
AGF CA4 C4 single 1.500 0.020
AGF CB4 CA4 single 1.524 0.020
AGF HA4 CA4 single 1.099 0.020
AGF O41 C4 deloc 1.250 0.020
AGF C4 O42 deloc 1.250 0.020
AGF CG4 CB4 single 1.511 0.020
AGF HB41 CB4 single 1.092 0.020
AGF HB42 CB4 single 1.092 0.020
AGF CG4 CDE double 1.390 0.020
AGF CDO CG4 single 1.390 0.020
AGF CDE CEE single 1.390 0.020
AGF HD41 CDE single 1.083 0.020
AGF CEO CDO double 1.390 0.020
AGF HD42 CDO single 1.083 0.020
AGF CEE CZ4 double 1.390 0.020
AGF HE41 CEE single 1.083 0.020
AGF CZ4 CEO single 1.390 0.020
AGF HE42 CEO single 1.083 0.020
AGF HZ4 CZ4 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
AGF O42 C4 O41 123.000 3.000
AGF O42 C4 CA4 118.500 3.000
AGF O41 C4 CA4 118.500 3.000
AGF C4 CA4 HA4 108.810 3.000
AGF C4 CA4 CB4 109.470 3.000
AGF C4 CA4 O3P 109.470 3.000
AGF HA4 CA4 CB4 108.340 3.000
AGF HA4 CA4 O3P 109.470 3.000
AGF CB4 CA4 O3P 109.470 3.000
AGF CA4 CB4 HB41 109.470 3.000
AGF CA4 CB4 HB42 109.470 3.000
AGF CA4 CB4 CG4 109.470 3.000
AGF HB41 CB4 HB42 107.900 3.000
AGF HB41 CB4 CG4 109.470 3.000
AGF HB42 CB4 CG4 109.470 3.000
AGF CB4 CG4 CDO 120.000 3.000
AGF CB4 CG4 CDE 120.000 3.000
AGF CDO CG4 CDE 120.000 3.000
AGF CG4 CDO HD42 120.000 3.000
AGF CG4 CDO CEO 120.000 3.000
AGF HD42 CDO CEO 120.000 3.000
AGF CDO CEO HE42 120.000 3.000
AGF CDO CEO CZ4 120.000 3.000
AGF HE42 CEO CZ4 120.000 3.000
AGF CEO CZ4 HZ4 120.000 3.000
AGF CEO CZ4 CEE 120.000 3.000
AGF HZ4 CZ4 CEE 120.000 3.000
AGF CZ4 CEE HE41 120.000 3.000
AGF CZ4 CEE CDE 120.000 3.000
AGF HE41 CEE CDE 120.000 3.000
AGF CEE CDE HD41 120.000 3.000
AGF CEE CDE CG4 120.000 3.000
AGF HD41 CDE CG4 120.000 3.000
AGF CA4 O3P P3 120.500 3.000
AGF O3P P3 O1P 109.500 3.000
AGF O3P P3 O2P 109.500 3.000
AGF O3P P3 CA3 109.500 3.000
AGF O1P P3 O2P 109.500 3.000
AGF O1P P3 CA3 109.500 3.000
AGF O2P P3 CA3 109.500 3.000
AGF P3 O2P HOP2 120.000 3.000
AGF P3 CA3 HA31 109.500 3.000
AGF P3 CA3 HA32 109.500 3.000
AGF P3 CA3 N3 109.500 3.000
AGF HA31 CA3 HA32 107.900 3.000
AGF HA31 CA3 N3 109.470 3.000
AGF HA32 CA3 N3 109.470 3.000
AGF CA3 N3 HN3 118.500 3.000
AGF CA3 N3 C2 121.500 3.000
AGF HN3 N3 C2 120.000 3.000
AGF N3 C2 O2 123.000 3.000
AGF N3 C2 CA2 116.500 3.000
AGF O2 C2 CA2 120.500 3.000
AGF C2 CA2 HA2 108.810 3.000
AGF C2 CA2 CB2 109.470 3.000
AGF C2 CA2 N2 111.600 3.000
AGF HA2 CA2 CB2 108.340 3.000
AGF HA2 CA2 N2 108.550 3.000
AGF CB2 CA2 N2 110.000 3.000
AGF CA2 CB2 HB23 109.470 3.000
AGF CA2 CB2 HB22 109.470 3.000
AGF CA2 CB2 HB21 109.470 3.000
AGF HB23 CB2 HB22 109.470 3.000
AGF HB23 CB2 HB21 109.470 3.000
AGF HB22 CB2 HB21 109.470 3.000
AGF CA2 N2 HN2 118.500 3.000
AGF CA2 N2 C1 121.500 3.000
AGF HN2 N2 C1 120.000 3.000
AGF N2 C1 O1 123.000 3.000
AGF N2 C1 O1A 118.000 3.000
AGF O1 C1 O1A 119.000 3.000
AGF C1 O1A CB1 120.000 3.000
AGF O1A CB1 HB11 109.470 3.000
AGF O1A CB1 HB12 109.470 3.000
AGF O1A CB1 CG1 109.470 3.000
AGF HB11 CB1 HB12 107.900 3.000
AGF HB11 CB1 CG1 109.470 3.000
AGF HB12 CB1 CG1 109.470 3.000
AGF CB1 CG1 CDL 120.000 3.000
AGF CB1 CG1 CDB 120.000 3.000
AGF CDL CG1 CDB 120.000 3.000
AGF CG1 CDL HD12 120.000 3.000
AGF CG1 CDL CEL 120.000 3.000
AGF HD12 CDL CEL 120.000 3.000
AGF CDL CEL HE12 120.000 3.000
AGF CDL CEL CZ1 120.000 3.000
AGF HE12 CEL CZ1 120.000 3.000
AGF CEL CZ1 HZ1 120.000 3.000
AGF CEL CZ1 CEB 120.000 3.000
AGF HZ1 CZ1 CEB 120.000 3.000
AGF CZ1 CEB HE11 120.000 3.000
AGF CZ1 CEB CDB 120.000 3.000
AGF HE11 CEB CDB 120.000 3.000
AGF CEB CDB HD11 120.000 3.000
AGF CEB CDB CG1 120.000 3.000
AGF 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
AGF var_1 O42 C4 CA4 O3P 179.995 20.000 3
AGF var_2 C4 CA4 CB4 CG4 179.952 20.000 3
AGF var_3 CA4 CB4 CG4 CDO -90.284 20.000 2
AGF CONST_1 CB4 CG4 CDE CEE 180.000 0.000 0
AGF CONST_2 CB4 CG4 CDO CEO 180.000 0.000 0
AGF CONST_3 CG4 CDO CEO CZ4 0.000 0.000 0
AGF CONST_4 CDO CEO CZ4 CEE 0.000 0.000 0
AGF CONST_5 CEO CZ4 CEE CDE 0.000 0.000 0
AGF CONST_6 CZ4 CEE CDE CG4 0.000 0.000 0
AGF var_4 C4 CA4 O3P P3 -119.991 20.000 1
AGF var_5 CA4 O3P P3 CA3 179.996 20.000 1
AGF var_6 O3P P3 O2P HOP2 -60.011 20.000 1
AGF var_7 O3P P3 CA3 N3 -179.954 20.000 1
AGF var_8 P3 CA3 N3 C2 89.963 20.000 3
AGF CONST_7 CA3 N3 C2 CA2 180.000 0.000 0
AGF var_9 N3 C2 CA2 N2 -179.978 20.000 3
AGF var_10 C2 CA2 CB2 HB21 -60.028 20.000 3
AGF var_11 C2 CA2 N2 C1 -150.023 20.000 3
AGF CONST_8 CA2 N2 C1 O1A 180.000 0.000 0
AGF var_12 N2 C1 O1A CB1 -179.961 20.000 1
AGF var_13 C1 O1A CB1 CG1 -179.946 20.000 1
AGF var_14 O1A CB1 CG1 CDL -90.305 20.000 2
AGF CONST_9 CB1 CG1 CDB CEB 180.000 0.000 0
AGF CONST_10 CB1 CG1 CDL CEL 180.000 0.000 0
AGF CONST_11 CG1 CDL CEL CZ1 0.000 0.000 0
AGF CONST_12 CDL CEL CZ1 CEB 0.000 0.000 0
AGF CONST_13 CEL CZ1 CEB CDB 0.000 0.000 0
AGF CONST_14 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
AGF chir_01 CA2 C2 CB2 N2 positiv
AGF chir_02 CA4 O3P C4 CB4 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
AGF plan-1 C1 0.020
AGF plan-1 O1 0.020
AGF plan-1 O1A 0.020
AGF plan-1 N2 0.020
AGF plan-1 HN2 0.020
AGF plan-2 CG1 0.020
AGF plan-2 CB1 0.020
AGF plan-2 CDB 0.020
AGF plan-2 CDL 0.020
AGF plan-2 CEB 0.020
AGF plan-2 CEL 0.020
AGF plan-2 CZ1 0.020
AGF plan-2 HD11 0.020
AGF plan-2 HD12 0.020
AGF plan-2 HE11 0.020
AGF plan-2 HE12 0.020
AGF plan-2 HZ1 0.020
AGF plan-3 C2 0.020
AGF plan-3 O2 0.020
AGF plan-3 CA2 0.020
AGF plan-3 N3 0.020
AGF plan-3 HN3 0.020
AGF plan-4 N2 0.020
AGF plan-4 C1 0.020
AGF plan-4 CA2 0.020
AGF plan-4 HN2 0.020
AGF plan-5 N3 0.020
AGF plan-5 C2 0.020
AGF plan-5 CA3 0.020
AGF plan-5 HN3 0.020
AGF plan-6 C4 0.020
AGF plan-6 CA4 0.020
AGF plan-6 O41 0.020
AGF plan-6 O42 0.020
AGF plan-7 CG4 0.020
AGF plan-7 CB4 0.020
AGF plan-7 CDE 0.020
AGF plan-7 CDO 0.020
AGF plan-7 CEE 0.020
AGF plan-7 CEO 0.020
AGF plan-7 CZ4 0.020
AGF plan-7 HD41 0.020
AGF plan-7 HD42 0.020
AGF plan-7 HE41 0.020
AGF plan-7 HE42 0.020
AGF plan-7 HZ4 0.020
# ------------------------------------------------------
|
