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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
25H 25H '{2-[2-(2-amino-6-oxo-1,6-dihydro-9H-' non-polymer 34 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_25H
#
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
25H O6 O O 0.000 0.000 0.000 0.000
25H C6 C CR6 0.000 -1.119 0.364 0.319
25H C5 C CR56 0.000 -2.182 -0.564 0.423
25H N7 N NRD5 0.000 -2.287 -1.902 0.241
25H C4 C CR56 0.000 -3.447 -0.094 0.792
25H N3 N NRD6 0.000 -3.626 1.210 1.036
25H C2 C CR6 0.000 -2.630 2.062 0.936
25H N2 N NH2 0.000 -2.861 3.389 1.197
25H HN2A H H 0.000 -3.786 3.704 1.462
25H HN2 H H 0.000 -2.107 4.063 1.126
25H N1 N NR16 0.000 -1.375 1.666 0.581
25H HN1 H H 0.000 -0.611 2.367 0.512
25H N9 N NR5 0.000 -4.267 -1.190 0.814
25H C8 C CR15 0.000 -3.513 -2.274 0.470
25H H8 H H 0.000 -3.879 -3.291 0.399
25H CAI C CH2 0.000 -5.693 -1.198 1.147
25H HAI H H 0.000 -5.890 -0.456 1.923
25H HAIA H H 0.000 -5.975 -2.188 1.512
25H CAG C CH2 0.000 -6.510 -0.861 -0.102
25H HAG H H 0.000 -6.312 -1.604 -0.877
25H HAGA H H 0.000 -6.226 0.128 -0.467
25H OAN O O2 0.000 -7.903 -0.869 0.223
25H CAH C CH2 0.000 -8.758 -0.565 -0.881
25H HAH H H 0.000 -8.606 -1.302 -1.672
25H HAHA H H 0.000 -8.520 0.431 -1.262
25H CAJ C CH2 0.000 -10.217 -0.602 -0.421
25H HAJ H H 0.000 -10.367 0.135 0.371
25H HAJA H H 0.000 -10.452 -1.597 -0.039
25H PAT P P 0.000 -11.309 -0.214 -1.828
25H OAC O O 0.000 -11.020 -1.139 -2.946
25H OAE O OH1 0.000 -12.845 -0.381 -1.377
25H HOAE H H 0.000 -13.556 -0.211 -2.010
25H OAD O OH1 0.000 -11.050 1.302 -2.305
25H HOAD H H 0.000 -11.194 2.034 -1.689
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
25H O6 n/a C6 START
25H C6 O6 C5 .
25H C5 C6 C4 .
25H N7 C5 . .
25H C4 C5 N9 .
25H N3 C4 C2 .
25H C2 N3 N1 .
25H N2 C2 HN2 .
25H HN2A N2 . .
25H HN2 N2 . .
25H N1 C2 HN1 .
25H HN1 N1 . .
25H N9 C4 CAI .
25H C8 N9 H8 .
25H H8 C8 . .
25H CAI N9 CAG .
25H HAI CAI . .
25H HAIA CAI . .
25H CAG CAI OAN .
25H HAG CAG . .
25H HAGA CAG . .
25H OAN CAG CAH .
25H CAH OAN CAJ .
25H HAH CAH . .
25H HAHA CAH . .
25H CAJ CAH PAT .
25H HAJ CAJ . .
25H HAJA CAJ . .
25H PAT CAJ OAD .
25H OAC PAT . .
25H OAE PAT HOAE .
25H HOAE OAE . .
25H OAD PAT HOAD .
25H HOAD OAD . END
25H N1 C6 . ADD
25H C8 N7 . 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
25H N1 C6 single 1.337 0.020
25H N1 C2 single 1.337 0.020
25H C8 N7 double 1.350 0.020
25H C8 N9 single 1.337 0.020
25H C5 C6 single 1.490 0.020
25H C6 O6 double 1.250 0.020
25H N7 C5 single 1.350 0.020
25H C4 C5 double 1.490 0.020
25H C2 N3 double 1.350 0.020
25H N2 C2 single 1.355 0.020
25H OAD PAT single 1.610 0.020
25H OAE PAT single 1.610 0.020
25H OAC PAT double 1.480 0.020
25H PAT CAJ single 1.812 0.020
25H CAJ CAH single 1.524 0.020
25H CAH OAN single 1.426 0.020
25H OAN CAG single 1.426 0.020
25H CAG CAI single 1.524 0.020
25H CAI N9 single 1.462 0.020
25H N9 C4 single 1.337 0.020
25H N3 C4 single 1.355 0.020
25H HN1 N1 single 1.040 0.020
25H H8 C8 single 1.083 0.020
25H HOAD OAD single 0.967 0.020
25H HOAE OAE single 0.967 0.020
25H HAJ CAJ single 1.092 0.020
25H HAJA CAJ single 1.092 0.020
25H HAH CAH single 1.092 0.020
25H HAHA CAH single 1.092 0.020
25H HAG CAG single 1.092 0.020
25H HAGA CAG single 1.092 0.020
25H HAI CAI single 1.092 0.020
25H HAIA CAI single 1.092 0.020
25H HN2 N2 single 1.010 0.020
25H HN2A N2 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
25H O6 C6 C5 120.000 3.000
25H O6 C6 N1 120.000 3.000
25H C5 C6 N1 120.000 3.000
25H C6 C5 N7 132.000 3.000
25H C6 C5 C4 120.000 3.000
25H N7 C5 C4 108.000 3.000
25H C5 N7 C8 108.000 3.000
25H C5 C4 N3 120.000 3.000
25H C5 C4 N9 108.000 3.000
25H N3 C4 N9 132.000 3.000
25H C4 N3 C2 120.000 3.000
25H N3 C2 N2 120.000 3.000
25H N3 C2 N1 120.000 3.000
25H N2 C2 N1 120.000 3.000
25H C2 N2 HN2A 120.000 3.000
25H C2 N2 HN2 120.000 3.000
25H HN2A N2 HN2 120.000 3.000
25H C2 N1 HN1 120.000 3.000
25H C2 N1 C6 120.000 3.000
25H HN1 N1 C6 120.000 3.000
25H C4 N9 C8 108.000 3.000
25H C4 N9 CAI 126.000 3.000
25H C8 N9 CAI 126.000 3.000
25H N9 C8 H8 126.000 3.000
25H N9 C8 N7 108.000 3.000
25H H8 C8 N7 126.000 3.000
25H N9 CAI HAI 109.500 3.000
25H N9 CAI HAIA 109.500 3.000
25H N9 CAI CAG 109.500 3.000
25H HAI CAI HAIA 107.900 3.000
25H HAI CAI CAG 109.470 3.000
25H HAIA CAI CAG 109.470 3.000
25H CAI CAG HAG 109.470 3.000
25H CAI CAG HAGA 109.470 3.000
25H CAI CAG OAN 109.470 3.000
25H HAG CAG HAGA 107.900 3.000
25H HAG CAG OAN 109.470 3.000
25H HAGA CAG OAN 109.470 3.000
25H CAG OAN CAH 111.800 3.000
25H OAN CAH HAH 109.470 3.000
25H OAN CAH HAHA 109.470 3.000
25H OAN CAH CAJ 109.470 3.000
25H HAH CAH HAHA 107.900 3.000
25H HAH CAH CAJ 109.470 3.000
25H HAHA CAH CAJ 109.470 3.000
25H CAH CAJ HAJ 109.470 3.000
25H CAH CAJ HAJA 109.470 3.000
25H CAH CAJ PAT 109.500 3.000
25H HAJ CAJ HAJA 107.900 3.000
25H HAJ CAJ PAT 109.500 3.000
25H HAJA CAJ PAT 109.500 3.000
25H CAJ PAT OAC 109.500 3.000
25H CAJ PAT OAE 109.500 3.000
25H CAJ PAT OAD 109.500 3.000
25H OAC PAT OAE 109.500 3.000
25H OAC PAT OAD 109.500 3.000
25H OAE PAT OAD 109.500 3.000
25H PAT OAE HOAE 120.000 3.000
25H PAT OAD HOAD 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
25H CONST_1 O6 C6 C5 C4 180.000 0.000 0
25H CONST_2 C6 C5 N7 C8 180.000 0.000 0
25H CONST_3 C6 C5 C4 N9 180.000 0.000 0
25H CONST_4 C5 C4 N3 C2 0.000 0.000 0
25H CONST_5 C4 N3 C2 N1 0.000 0.000 0
25H CONST_6 N3 C2 N2 HN2 179.977 0.000 0
25H CONST_7 N3 C2 N1 C6 0.000 0.000 0
25H CONST_8 C2 N1 C6 O6 180.000 0.000 0
25H CONST_9 C5 C4 N9 CAI 180.000 0.000 0
25H CONST_10 C4 N9 C8 N7 0.000 0.000 0
25H CONST_11 N9 C8 N7 C5 0.000 0.000 0
25H var_1 C4 N9 CAI CAG 84.979 20.000 1
25H var_2 N9 CAI CAG OAN -179.985 20.000 3
25H var_3 CAI CAG OAN CAH -179.985 20.000 1
25H var_4 CAG OAN CAH CAJ 179.985 20.000 1
25H var_5 OAN CAH CAJ PAT -179.988 20.000 3
25H var_6 CAH CAJ PAT OAD -64.995 20.000 1
25H var_7 CAJ PAT OAE HOAE 179.968 20.000 1
25H var_8 CAJ PAT OAD HOAD -60.050 20.000 1
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
25H plan-1 N1 0.020
25H plan-1 C6 0.020
25H plan-1 C2 0.020
25H plan-1 HN1 0.020
25H plan-1 N3 0.020
25H plan-1 C5 0.020
25H plan-1 O6 0.020
25H plan-1 N7 0.020
25H plan-1 C4 0.020
25H plan-1 N2 0.020
25H plan-1 N9 0.020
25H plan-1 C8 0.020
25H plan-1 H8 0.020
25H plan-1 CAI 0.020
25H plan-1 HN2A 0.020
25H plan-1 HN2 0.020
25H plan-2 N2 0.020
25H plan-2 C2 0.020
25H plan-2 HN2 0.020
25H plan-2 HN2A 0.020
# ------------------------------------------------------
|
