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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
OGG OGG '2-(2-CARBAMOYLMETHOXY-ETHOXY)-ACETAM' non-polymer 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OGG
#
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
OGG OM O O 0.000 0.000 0.000 0.000
OGG CJ C C 0.000 -0.264 0.677 -0.972
OGG NK N NH2 0.000 0.724 1.284 -1.658
OGG HNK2 H H 0.000 0.508 1.850 -2.470
OGG HNK1 H H 0.000 1.688 1.178 -1.367
OGG CI C CH2 0.000 -1.696 0.835 -1.411
OGG HI1 H H 0.000 -1.807 0.454 -2.428
OGG HI2 H H 0.000 -1.968 1.892 -1.388
OGG OH O O2 0.000 -2.549 0.102 -0.531
OGG CG C CH2 0.000 -3.886 0.291 -0.999
OGG HG1 H H 0.000 -3.969 -0.082 -2.022
OGG HG2 H H 0.000 -4.130 1.355 -0.980
OGG CF C CH2 0.000 -4.855 -0.472 -0.096
OGG HF1 H H 0.000 -4.611 -1.536 -0.118
OGG HF2 H H 0.000 -5.876 -0.327 -0.453
OGG OE O O2 0.000 -4.744 0.015 1.243
OGG CD C CH2 0.000 -5.669 -0.732 2.033
OGG HD1 H H 0.000 -5.415 -1.793 1.983
OGG HD2 H H 0.000 -6.680 -0.582 1.647
OGG CC C C 0.000 -5.602 -0.265 3.463
OGG OL O O 0.000 -4.838 0.624 3.775
OGG NB N NH2 0.000 -6.392 -0.831 4.397
OGG HNB2 H H 0.000 -7.033 -1.572 4.142
OGG HNB1 H H 0.000 -6.349 -0.519 5.359
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
OGG OM n/a CJ START
OGG CJ OM CI .
OGG NK CJ HNK1 .
OGG HNK2 NK . .
OGG HNK1 NK . .
OGG CI CJ OH .
OGG HI1 CI . .
OGG HI2 CI . .
OGG OH CI CG .
OGG CG OH CF .
OGG HG1 CG . .
OGG HG2 CG . .
OGG CF CG OE .
OGG HF1 CF . .
OGG HF2 CF . .
OGG OE CF CD .
OGG CD OE CC .
OGG HD1 CD . .
OGG HD2 CD . .
OGG CC CD NB .
OGG OL CC . .
OGG NB CC HNB1 .
OGG HNB2 NB . .
OGG HNB1 NB . END
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
OGG NB CC single 1.332 0.020
OGG HNB1 NB single 1.010 0.020
OGG HNB2 NB single 1.010 0.020
OGG OL CC double 1.220 0.020
OGG CC CD single 1.510 0.020
OGG CD OE single 1.426 0.020
OGG HD1 CD single 1.092 0.020
OGG HD2 CD single 1.092 0.020
OGG OE CF single 1.426 0.020
OGG CF CG single 1.524 0.020
OGG HF1 CF single 1.092 0.020
OGG HF2 CF single 1.092 0.020
OGG CG OH single 1.426 0.020
OGG HG1 CG single 1.092 0.020
OGG HG2 CG single 1.092 0.020
OGG OH CI single 1.426 0.020
OGG CI CJ single 1.510 0.020
OGG HI1 CI single 1.092 0.020
OGG HI2 CI single 1.092 0.020
OGG CJ OM double 1.220 0.020
OGG NK CJ single 1.332 0.020
OGG HNK1 NK single 1.010 0.020
OGG HNK2 NK single 1.010 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
OGG OM CJ NK 123.000 3.000
OGG OM CJ CI 120.500 3.000
OGG NK CJ CI 116.500 3.000
OGG CJ NK HNK2 120.000 3.000
OGG CJ NK HNK1 120.000 3.000
OGG HNK2 NK HNK1 120.000 3.000
OGG CJ CI HI1 109.470 3.000
OGG CJ CI HI2 109.470 3.000
OGG CJ CI OH 109.470 3.000
OGG HI1 CI HI2 107.900 3.000
OGG HI1 CI OH 109.470 3.000
OGG HI2 CI OH 109.470 3.000
OGG CI OH CG 111.800 3.000
OGG OH CG HG1 109.470 3.000
OGG OH CG HG2 109.470 3.000
OGG OH CG CF 109.470 3.000
OGG HG1 CG HG2 107.900 3.000
OGG HG1 CG CF 109.470 3.000
OGG HG2 CG CF 109.470 3.000
OGG CG CF HF1 109.470 3.000
OGG CG CF HF2 109.470 3.000
OGG CG CF OE 109.470 3.000
OGG HF1 CF HF2 107.900 3.000
OGG HF1 CF OE 109.470 3.000
OGG HF2 CF OE 109.470 3.000
OGG CF OE CD 111.800 3.000
OGG OE CD HD1 109.470 3.000
OGG OE CD HD2 109.470 3.000
OGG OE CD CC 109.470 3.000
OGG HD1 CD HD2 107.900 3.000
OGG HD1 CD CC 109.470 3.000
OGG HD2 CD CC 109.470 3.000
OGG CD CC OL 120.500 3.000
OGG CD CC NB 116.500 3.000
OGG OL CC NB 123.000 3.000
OGG CC NB HNB2 120.000 3.000
OGG CC NB HNB1 120.000 3.000
OGG HNB2 NB HNB1 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
OGG CONST_1 OM CJ NK HNK1 0.000 0.000 0
OGG var_1 OM CJ CI OH 0.132 20.000 3
OGG var_2 CJ CI OH CG -179.988 20.000 1
OGG var_3 CI OH CG CF 179.952 20.000 1
OGG var_4 OH CG CF OE 59.893 20.000 3
OGG var_5 CG CF OE CD 179.952 20.000 1
OGG var_6 CF OE CD CC -179.988 20.000 1
OGG var_7 OE CD CC NB -179.983 20.000 3
OGG CONST_2 CD CC NB HNB1 180.000 0.000 0
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
OGG plan-1 NB 0.020
OGG plan-1 CC 0.020
OGG plan-1 HNB1 0.020
OGG plan-1 HNB2 0.020
OGG plan-2 CC 0.020
OGG plan-2 NB 0.020
OGG plan-2 OL 0.020
OGG plan-2 CD 0.020
OGG plan-2 HNB2 0.020
OGG plan-2 HNB1 0.020
OGG plan-3 CJ 0.020
OGG plan-3 CI 0.020
OGG plan-3 OM 0.020
OGG plan-3 NK 0.020
OGG plan-3 HNK2 0.020
OGG plan-3 HNK1 0.020
OGG plan-4 NK 0.020
OGG plan-4 CJ 0.020
OGG plan-4 HNK1 0.020
OGG plan-4 HNK2 0.020
# ------------------------------------------------------
|
